Synthesis and structure determination of seven ternary bis­muthides: crystal chemistry of the RELi3Bi2 family (RE = La–Nd, Sm, Gd, and Tb)

Prakash, J.; Schäfer, M.C.; Bobev, S.

doi:10.1107/S2053229615016393

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Synthesis and structure determination of seven ternary bismuthides: crystal chemistry of the RELi₃Bi₂ family (RE = La–Nd, Sm, Gd, and Tb)

J. Prakash, M. C. Schäfer and S. Bobev

Zintl phases are renowned for their diverse crystal structures with rich structural chemistry and have recently exhibited some remarkable heat- and charge-transport properties. The ternary bismuthides RELi₃Bi₂ (RE = La–Nd, Sm, Gd, and Tb) (namely, lanthanum trilithium dibismuthide, LaLi₃Bi₂, cerium trilithium dibismuthide, CeLi₃Bi₂, praseodymium trilithium dibismuthide, PrLi₃Bi₂, neodymium trilithium dibismuthide, NdLi₃Bi₂, samarium trilithium dibismuthide, SmLi₃Bi₂, gadolinium trilithium dibismuthide, GdLi₃Bi₂, and terbium trilithium dibismuthide, TbLi₃Bi₂) were synthesized by high-temperature reactions of the elements in sealed Nb ampoules. Single-crystal X-ray diffraction analysis shows that all seven compounds are isostructural and crystallize in the LaLi₃Sb₂ type structure in the trigonal space group P $\overline{3}$ m1 (Pearson symbol hP6). The unit-cell volumes decrease monotonically on moving from the La to the Tb compound, owing to the lanthanide contraction. The structure features a rare-earth metal atom and one Li atom in a nearly perfect octahedral coordination by six Bi atoms. The second crystallographically unique Li atom is surrounded by four Bi atoms in a slightly distorted tetrahedral geometry. The atomic arrangements are best described as layered structures consisting of two-dimensional layers of fused LiBi₄ tetrahedra and LiBi₆ octahedra, separated by rare-earth metal cations. As such, these compounds are expected to be valance-precise semiconductors, whose formulae can be represented as (RE³⁺)(Li¹⁺)₃(Bi³⁻)₂.

Keywords: Zintl phases; solid-state chemistry; thermoelectric materials; crystal structure; pnictides; ternary bismuthides; crystal chemistry; lanthanide contraction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615016393/sk3600sup1.cif Contains datablocks LaLi3Bi2, CeLi3Bi2, PrLi3Bi2, NdLi3Bi2, SmLi3Bi2, GdLi3Bi2, TbLi3Bi2, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600LaLi3Bi2sup2.hkl Contains datablock LaLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600CeLi3Bi2sup3.hkl Contains datablock CeLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600PrLi3Bi2sup4.hkl Contains datablock PrLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600NdLi3Bi2sup5.hkl Contains datablock NdLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600SmLi3Bi2sup6.hkl Contains datablock SmLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600GdLi3Bi2sup7.hkl Contains datablock GdLi3Bi2
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229615016393/sk3600TbLi3Bi2sup8.hkl Contains datablock TbLi3Bi2

CCDC references: 1421999; 1421998; 1421997; 1421996; 1421995; 1421994; 1421993

Introduction top

Zintl phases are a class of compounds that provokes the interest of a number of solid-state chemists around the globe. They are renowned for their diverse crystal structures with rich structural chemistry (McNeil et al., 1973; Schäfer et al., 1973; Sevov, 2002; Kauzlarich et al., 2007), but recently they have captured the attention of the thermoelectric community due to some remarkable heat- and charge-transport properties found within their realm. For example, Yb₁₄MnSb₁₁, a Zintl phase with a very complicated structure, has become known as the best thermoelectric p-type material for high-temperature applications (Kauzlarich et al., 2007; Brown et al., 2006). The promise of this class of compounds as new thermoelectric materials has renewed the interest in exploratory studies for new Zintl phases with complex crystal structures, suitable electrical conductivity, and low thermal conductivity (Kauzlarich et al., 2007).

In the classical description, a Zintl phase contains electropositive alkali or alkaline-earth metals, and the main-group elements from groups 13–15. In such compounds, the electropositive metals donate their electrons to the more electronegative atoms, resulting in the formation of cations and (poly)anions, so that each element achieves complete octet of electrons in their valence shells (Schäfer et al., 1973; Sevov, 2002). The classical Zintl phases are therefore diamagnetic (or exhibit temperature-independent paramagnetism), and valence-precise insulators/semiconductors, by nature (Schäfer et al., 1973; Sevov, 2002).

In recent years, however, there have been numerous examples of compounds that do not completely follow the traditional Zintl ideas, yet, can be still rationalized as consisting of anions of heavier elements (from groups 13–15) and counter-cations for group 1, 2, or 3. Such `borderline' Zintl phases have a wide range of electrical properties ranging from narrow-band-gap semiconductors (e.g. Yb₅In₂Sb₆ and Yb₅Ga₂Sb₆; Kim et al., 2000; Subbarao et al., 2013), metals [e.g. Ba₃Sn₄As₆ (Lam & Mar, 2001), Ca₁₄MnSb₁₁ (Rehr et al., 1994), etc.], and even superconductors such as BaSn₃ (T_C = 4.3 K; Schäfer et al., 2011) and SrSn₃ (T_C = 5.4 K) (Fässler & Hoffmann, 2000).

Inspired from these discoveries, over the last decade, our research group has been actively involved in the field of new solid-state materials, Zintl phases, and polar intermetallics more specifically. We have identified several new compounds in the last two years alone (Makongo et al., 2014; Liu et al., 2015; Wang et al., 2015; Zhang et al., 2015). Over the course of the work, our efforts to alter the structures and fine-tune the electronic properties of rare-earth metals germanides we had worked on previously provided some unexpected results. We had hypothesized that by substitution of the very small lithium ions at rare-earth metal positions (RE hereafter), magnetic interactions could be modulated. Instead, we discovered a wealth of new compounds revealing the dual role of Li, as both a cation (electron-donor) and a partner in the covalent bonding. Examples of such compounds include RELiGe₂ (RE = La–Nd, Sm, and Eu; Bobev et al., 2012), RE₂Li₂Ge₃ and RE₃Li₄Ge₄ (Guo et al. (Guo, You & Bobev, 2012), and RE₇Li₈Ge₁₀ and RE₁₁Li₁₂Ge₁₆ (RE = La–Nd, Sm; Guo, You, Jung & Bobev, 2012).

Expanding on the same ideas, we have turned our focus recently to Li-bearing pnictides for thermoelectric applications. During our early exploratory studies of the ternary RE–Li–Pn (Pn = Pnictogen = group 15) systems, we encountered a number of new phases. Some were surprisingly simple, such as RELi₃Sb₂ (RE = Ce–Nd, Sm, Gd–Ho; Schäfer et al., 2013). Some of the members of the family had been recognized before, but had been structurally misrepresented. Our work showed that they all crystallize in the LaLi₃Sb₂ structure type (Grund et al., 1984). As we noted earlier, some of the compounds we dealt with had been synthesized by Schuster and co-workers, but were originally reported with the formulae RELi₂Sb₂ (CaAl₂Si₂ type, space group P3m1, Pearson symbol hP5) (Schuster & Fischer, 1979; Fischer & Schuster, 1980, 1982; Zwiener et al., 1981; Grund et al., 1984). Subsequent neutron diffraction studies revealed that these structures actually contain an additional Li atom (per formula, augmenting the compositions to RELi₃Pn₂, which unlike the electron deficient RELi₂Pn₂ (RE³⁺)(Li¹⁺)₂(Pn^3-)₂ can be charge-balanced as (RE³⁺)(Li¹⁺)₃ (Pn^3-)₂ (Grund et al., 1984).

In this report, we present the structural aspects of the isotypic bismuthides. We detail the crystal structures of all seven RELi₃Bi₂ (RE = La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds, established from single-crystal X-ray diffraction work. The title compounds are isostructural and isoelectronic, and crystallize in the same structure as their Sb-based counterparts, namely, the LaLi₃Sb₂ structure type (Grund et al., 1984).

Experimental top

Synthesis and crystallization top

The RELi₃Bi₂ (RE = La–Sm, Gd, and Tb) compounds were obtained by high-temperature solid-state reactions of the respective elements in sealed niobium ampoules. The following reactants were used for the syntheses: Li, La, Ce, Pr, Nd, Sm, Gd, and Bi. The metals were purchased from Alfa or Sigma–Aldrich with stated purity higher than 99.9 wt%.

All chemical manipulations were performed either inside an argon-filled dry glove-box or under vacuum. The surface of the lithium and the rare-earth metals were first shaved to remove any oxidized layer prior to use. The reactants were weighed in stoichiometric ratios with a total mass of approximately 0.35 to 0.6 g and transferred into Nb tubes, which were then subsequently welded under an argon atmosphere. Further, these Nb ampoules were encapsulated inside fused silica tubes and sealed under vacuum (ca 10 ^-4 Torr; 1 Torr = 133.322 Pa) to avoid oxidation during the heat treatment. These silica tubes were then placed inside temperature-controlled furnaces. The optimized synthetic procedure involves heating the mixtures to 1173 K at a rate of 100 K h^-1, equilibration for 24 h before cooling to 1073 K with a rate of 5 K h^-1. The reaction mixtures were annealed at 1073 K for 96 h and finally cooled to 373 K with a cooling rate of 10 K h^-1.

The products were irregularly shaped small crystals with a silver tinge. The products were not homogeneous and the targeted single crystals were selected manually using an optical microscope (based on appearance and confirmed by subsequent single-crystal X-ray diffraction work). The side products are as yet unidentified.

All the compounds in this series were found to be air and moisture sensitive.

Energy-dispersive X-ray (EDX) analyses were carried out on a Jeol 7400 F electron microscope, equipped with an INCA-OXFORD energy-dispersive spectrometer. The chemical compositions could not be reliably established because the EDX method is not sensitive enough to allow quantitative determination for Li, especially in the presence of very heavy elements.

Powder patterns were taken at room temperature on a Rigaku MiniFlex powder diffractometer using filtered Cu Kα radiation (λ = 1.54056 Å). The data were used for phase-dentification only. Irrespective of the method of synthesis, single-phase product was never obtained.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1. Due to the air sensitivity, the single crystals were selected inside the argon-filled glove-box under an optical microscope. The crystals were cut with a scalpel to suitable (smaller) sizes. The X-ray absorption coefficients are very high; therefore we tried to minimize these effects by working with crystals in the range of 0.050–0.060 mm or smaller. Inspection and cutting were carried out in a drop of Paratone oil. The selected specimens were scooped up with micro-loops (obtained from MiTeGen) and transferred immediately to the single-crystal X-ray diffractometer. A stream of cold nitrogen was used to protect the crystals from the ambient air.

After the quality of the crystals was confirmed by rapid scans, full spheres of intensity data were collected for all seven compounds. The raw data were integrated using the APEX2 software package (Bruker, 2007). The centrosymmetric trigonal space group P3m1 (No. 164) was chosen based on the (absence of) systematic absences and intensity statistics. All crystal structures were solved in a straightforward manner using direct methods, which provided the positions of the Bi and rare-earth metal atoms at the crystallographic sites 2d and 1a, respectively. Subsequent full-matrix least-squares/difference Fourier cycles were performed to locate the remaining two Li atoms from the Fourier maps. The isotropic refinement converged smoothly to satisfactory residuals for all refinements. The isotropic displacement parameters for the Li atoms (especially for atom Li2 in an octahedral coordination) were larger. A small disorder of the small Li atom in an octahedral hole, formed by hexagonal close packing of Bi atoms, can be proposed, but could not be reliably established. Hence, the isotropic displacement parameters of the Li2 atoms were constrained to those of the Li1 atoms using the EADP command. In the final least-squares cycles, the Bi and rare-earth metal atoms were refined anisotropically.

The final difference Fourier maps were generally flat. The small residual peaks are located at (2/3, 1/3, 0.37) for LaLi₃Bi₂ (1.23 e^- Å^-3), which is ca 0.16 Å from Li1; at (2/3, 1/3, 0.36) for CeLi₃Bi₂ (1.29 e^- Å^-3), which is ca 0.1 Å from Li1; at (2/3, 1/3, 0.98) for PrLi₃Bi₂ (1.62 e^- Å^-3), which is ca 1.7 Å from Bi1; at (0.82, 0.41, 0.70) for NdLi₃Bi₂ (1.80 e^- Å^-3), which is ca 0.7 Å from Bi1; at (0.19, 0.19, 0) for SmLi₃Bi₂ (1.10 e^- Å^-3), which is ca 0.9 Å from Sm1; at (2/3, 1/3, 0.86) for GdLi₃Bi₂ (2.57 e^- Å^-3) which is ca 0.8 Å from Bi1; at (0.56, 0.11, 0.74) for TbLi₃Bi₂ (1.17 e^- Å^-3) which is ca 0.9 Å from Bi1. The deepest holes (1–3 e^- Å^-3) were almost always in the proximity of lithium, attesting to the difficulty of refining light atoms in the presence of nearby very heavy elements.

The site-occupancy factors (sof) of the RE and Bi atoms were refined by freeing the occupancy of each individual site, while the remaining ones [sites?]were kept fixed. These trial refinements did not indicate any vacancies.

Before preparing the material for publication, for uniformity, all atomic coordinates were standardized using the program STRUCTURE TIDY (Gelato & Parthé, 1987).

Results and discussion top

At the outset, we point out that the syntheses and the structural determinations of NdLi₃Bi₂ and TbLi₃Bi₂ are being reported for the very first time. The other compounds in the series have been mentioned in various papers (Winter & Pöttgen, 2014; Grund et al., 1984) and can be found in the structural databases, but only their unit-cell parameters have been deduced from the respective powder X-ray diffraction patterns, i.e. the structures have never been refined. We also note here that our single-crystal unit-cell parameters are in excellent agreement with the literature.

A representation of this trigonal structure is shown in Fig. 1. The space group is P3m1 and the structure bears the Pearson symbol hP6. The asymmetric unit of the structure contains four atoms: one RE atom (site symmetry 3m.), two Li atoms [Li1 (3m.) and Li2 (3m.)], and one Bi atom (3m.). The unit-cell parameters (a and c constants) gradually decrease on moving from LaLi₃Bi₂ to TbLi₃Bi₂, as expected, following the lanthanide contraction and the diminishing size of the rare-earth metal atoms.

The crystal structure of these compounds can be visualized as a close-packed hexagonal array of Bi atoms in which Li1 atoms fill half of the available tetrahedral voids, whereas the RE and Li2 atoms occupy the octahedral voids. The resulting structure is two-dimensional in nature, consisting of [Li1₂Bi₂]^4- layers separated by RE³⁺ cations (Fig. 2). The Li1 atoms in these layers are bonded to four Bi atoms in a slightly distorted tetrahedral geometry. These two-dimensional layers are composed of edge-shared Li1Bi₄ units. The Li2 atoms, which had been previously missed in the early structural studies are at the center of [Bi₆] octahedral units within the [Li1₂Bi₂]^4- layers, as shown in Fig. 2. They are essential, as the valence-electron count would be unbalanced had Li2 been missing – the RELi₃Bi₂ family are Zintl phases, whose formula can be represented as (RE³⁺)(Li¹⁺)₃(Bi^3-)₂. This notion was confirmed by the electronic band structure calculations for LaLi₃Sb₂, published by us (Schäfer et al., 2013).

The three Li1—Bi bond lengths in the ab plane are the shortest, 2.779 (7) Å, for the Tb compound (smallest unit cell) and the largest, 2.813 (6) Å, for the La compound (largest unit cell). The fourth Li1—Bi bond length is longer in all compounds, and consistently follows the same trend, rooted in the lanthanide contraction: the Li1—Bi bond lengths range from 2.95 (2) to 2.89 (4) Å when moving across the RELi₃Bi₂ (RE = La–Nd, Sm, Gd, and Tb) series. These values are consistent with those found in LaLiBi₂ [2.878 (1) Å; Pan et al., 2006] and the Li atoms in a tetrahedral coordination in the newly discovered Eu₄Li₇Bi₆ [2.82 (3)–2.93 (3) Å; Schäfer et al., 2014].

Li2—Bi interactions are systematically weaker than Li1—Bi and the distances are understandably longer – ranging from 3.2804 (3) to 3.2515 (6) Å on moving from LaLi₃Bi₂ to GdLi₃Bi₂. For the Tb compound, a very subtle increase in the Li2—Bi distance [3.2527 (5) Å] is observed. There are only a few other examples of bismuthides which show similarly long Li—Bi bonds, for example, AuBi [3.325 (1) Å] and Li₂AgBi [3.368 (1) Å] (Pauly et al., 1968a), and Li₂MgBi [3.378 (1) Å; Pauly et al., 1968b]; the Li atoms in these structures are also octahedrally connected to six Bi atoms. The same holds true for the Li atoms in an octahedral coordination in Eu₄Li₇Bi₆, with Li—Bi distances in the range 3.2832 (7)–3.3427 (5) Å (Schäfer et al., 2014)

The lengths of the RE—Bi contacts also decrease on moving from LaLi₃Bi₂ [3.2107 (5) Å] to TbLi₃Bi₂ [3.3299 (3) Å], reflecting the contraction of the unit cells. These distances are in good agreement when compared with the corresponding distances in compounds such as LaBi [3.305 (1) Å; Abdusalyamova et al., 1988], and SmBi [3.179 (1) Å] and GbBi [3.155 (1) Å] (Yoshihara et al., 1975), where all RE atoms are also coordinated to six Bi atoms in an octahedral fashion. In our earlier study on a related isostructural compound, viz. LaLi₃Sb₂, we found that the electronic band structure of this antimonide shows overlapping of La 5d and Sb 5p bands, thus, indicating some extent of covalent bonding between La and Sb (Schäfer et al., 2013). Based on the RE—Bi distances, we can argue that the notion of some degree of covalency of the bonding between La and Bi can be also extended in the title bismuthides.

Lastly, we would also like to briefly note the closely related crystal structure of well known CaAl₂Si₂ (same space group, one fewer atom). The relation between the two structures is shown in Fig. 1. The two structures are topologically very similar, and RELi₃Bi₂ can be obtained by filling the vacant octahedral sites in the `parent' CaAl₂Si₂ structure (the Li2 atoms). Hence, as also noted in other papers, the structure of the pnictides RELi₃Pn₂ can also be referred as the stuffed version of the CaAl₂Si₂ structure. Winter & Pöttgen (2014) also pointed out isopointal hydride–halide phases of the alkaline-earth metals with compositions AE₂H₃X (AE = Ca, Sr, Ba; X = Cl, Br, I). Along these lines, we recall that the CaAl₂Si₂ structure is isopointal with La₂SO₂, which is an ordered ternary variant of the La₂O₃ structure.

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: CrystalMaker (Palmer, 2007); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. A view of the structure of RELi₃Bi₂ emphasizing the polyanionic [Li1₂Bi₂]^4- layers. The figure also illustrates the structural relationship between CaAl₂Si₂ (Pearson symbol hP5) and RELi₃Bi₂ (Pearson symbol hP6).
	Fig. 2. The coordination environments of (a) Li1 (shown in blue), (b) Li2 (magenta), and (c) RE (black) atoms.

(LaLi3Bi2) Lanthanum trilithium dibismuthide top

Crystal data top

LaLi₃Bi₂	D_x = 6.645 Mg m⁻³
M_r = 577.69	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1334 reflections
a = 4.7010 (3) Å	θ = 2.7–30.4°
c = 7.5431 (11) Å	µ = 67.89 mm⁻¹
V = 144.36 (2) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 232	0.05 × 0.04 × 0.04 mm

Data collection top

Bruker APEXII CCD diffractometer	202 independent reflections
Radiation source: fine-focus sealed tube	197 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
φ and ω scans	θ_max = 30.4°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.118, T_max = 0.182	k = −6→6
2231 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.013	w = 1/[σ²(F_o²) + (0.0079P)² + 0.5698P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.026	(Δ/σ)_max < 0.001
S = 1.16	Δρ_max = 1.23 e Å⁻³
202 reflections	Δρ_min = −1.21 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0161 (9)

Crystal data top

LaLi₃Bi₂	Z = 1
M_r = 577.69	Mo Kα radiation
Trigonal, P3m1	µ = 67.89 mm⁻¹
a = 4.7010 (3) Å	T = 200 K
c = 7.5431 (11) Å	0.05 × 0.04 × 0.04 mm
V = 144.36 (2) Å³

Data collection top

Bruker APEXII CCD diffractometer	202 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	197 reflections with I > 2σ(I)
T_min = 0.118, T_max = 0.182	R_int = 0.032
2231 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.013	9 parameters
wR(F²) = 0.026	0 restraints
S = 1.16	Δρ_max = 1.23 e Å⁻³
202 reflections	Δρ_min = −1.21 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.646 (3)	0.028 (3)*
Li2	0.0000	0.0000	0.5000	0.028 (3)*
La1	0.0000	0.0000	0.0000	0.00639 (15)
Bi1	0.3333	0.6667	0.25575 (4)	0.00720 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
La1	0.00649 (19)	0.00649 (19)	0.0062 (3)	0.00324 (10)	0.000	0.000
Bi1	0.00683 (14)	0.00683 (14)	0.00794 (17)	0.00342 (7)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.813 (6)	Li2—Bi1ⁱⁱⁱ	3.2804 (3)
Li1—Bi1ⁱⁱ	2.813 (6)	Li2—Bi1^x	3.2804 (3)
Li1—Bi1ⁱⁱⁱ	2.813 (6)	La1—Bi1^xi	3.3298 (3)
Li1—Li2^iv	2.930 (8)	La1—Bi1^xii	3.3298 (3)
Li1—Li2	2.930 (8)	La1—Bi1^ix	3.3298 (3)
Li1—Li2^v	2.930 (8)	La1—Bi1	3.3299 (3)
Li1—Bi1	2.95 (2)	La1—Bi1^xiii	3.3299 (3)
Li1—Li1ⁱ	3.50 (3)	La1—Bi1^x	3.3299 (3)
Li1—Li1ⁱⁱⁱ	3.50 (3)	La1—Li2^xiv	3.7715 (5)
Li1—Li1ⁱⁱ	3.50 (3)	La1—Li1^xv	3.806 (15)
Li1—La1^vi	3.806 (15)	La1—Li1ⁱ	3.806 (15)
Li1—La1^vii	3.806 (15)	La1—Li1^xiv	3.806 (15)
Li2—Li1^viii	2.930 (8)	La1—Li1^viii	3.806 (15)
Li2—Li1ⁱ	2.930 (8)	Bi1—Li1ⁱ	2.813 (6)
Li2—Li1^ix	2.930 (8)	Bi1—Li1ⁱⁱ	2.813 (6)
Li2—Li1ⁱⁱⁱ	2.930 (8)	Bi1—Li1ⁱⁱⁱ	2.813 (6)
Li2—Li1^x	2.930 (8)	Bi1—Li2^iv	3.2804 (3)
Li2—Bi1ⁱ	3.2804 (3)	Bi1—Li2^v	3.2804 (3)
Li2—Bi1^ix	3.2804 (3)	Bi1—La1^iv	3.3299 (3)
Li2—Bi1^viii	3.2804 (3)	Bi1—La1^v	3.3299 (3)
Li2—Bi1	3.2804 (3)

Bi1ⁱ—Li1—Bi1ⁱⁱ	113.4 (4)	Li1ⁱ—Li2—Bi1^x	53.50 (18)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	113.4 (4)	Li1^ix—Li2—Bi1^x	126.50 (18)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	113.4 (4)	Li1—Li2—Bi1^x	126.50 (18)
Bi1ⁱ—Li1—Li2^iv	173.1 (8)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.7 (4)
Bi1ⁱⁱ—Li1—Li2^iv	69.64 (4)	Li1^x—Li2—Bi1^x	56.3 (4)
Bi1ⁱⁱⁱ—Li1—Li2^iv	69.64 (4)	Bi1ⁱ—Li2—Bi1^x	88.463 (8)
Bi1ⁱ—Li1—Li2	69.64 (4)	Bi1^ix—Li2—Bi1^x	91.537 (8)
Bi1ⁱⁱ—Li1—Li2	173.1 (8)	Bi1^viii—Li2—Bi1^x	88.463 (8)
Bi1ⁱⁱⁱ—Li1—Li2	69.64 (4)	Bi1—Li2—Bi1^x	91.537 (8)
Li2^iv—Li1—Li2	106.7 (4)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	69.64 (4)	Bi1^xi—La1—Bi1^xii	89.803 (9)
Bi1ⁱⁱ—Li1—Li2^v	69.64 (4)	Bi1^xi—La1—Bi1^ix	90.197 (8)
Bi1ⁱⁱⁱ—Li1—Li2^v	173.1 (8)	Bi1^xii—La1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.7 (4)	Bi1^xi—La1—Bi1	180.000 (9)
Li2—Li1—Li2^v	106.7 (4)	Bi1^xii—La1—Bi1	90.197 (9)
Bi1ⁱ—Li1—Bi1	105.2 (4)	Bi1^ix—La1—Bi1	89.803 (9)
Bi1ⁱⁱ—Li1—Bi1	105.2 (4)	Bi1^xi—La1—Bi1^xiii	89.802 (9)
Bi1ⁱⁱⁱ—Li1—Bi1	105.2 (4)	Bi1^xii—La1—Bi1^xiii	89.802 (8)
Li2^iv—Li1—Bi1	67.9 (4)	Bi1^ix—La1—Bi1^xiii	90.198 (8)
Li2—Li1—Bi1	67.9 (4)	Bi1—La1—Bi1^xiii	90.197 (8)
Li2^v—Li1—Bi1	67.9 (4)	Bi1^xi—La1—Bi1^x	90.198 (9)
Bi1ⁱ—Li1—Li1ⁱ	54.35 (13)	Bi1^xii—La1—Bi1^x	90.198 (8)
Bi1ⁱⁱ—Li1—Li1ⁱ	122.7 (3)	Bi1^ix—La1—Bi1^x	89.802 (8)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	122.7 (3)	Bi1—La1—Bi1^x	89.803 (8)
Li2^iv—Li1—Li1ⁱ	118.7 (10)	Bi1^xiii—La1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.3 (2)	Bi1^xi—La1—Li2	125.404 (6)
Li2^v—Li1—Li1ⁱ	53.3 (2)	Bi1^xii—La1—Li2	125.404 (6)
Bi1—Li1—Li1ⁱ	50.9 (6)	Bi1^ix—La1—Li2	54.596 (6)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	122.7 (3)	Bi1—La1—Li2	54.596 (6)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	122.7 (3)	Bi1^xiii—La1—Li2	125.404 (6)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	54.35 (13)	Bi1^x—La1—Li2	54.596 (6)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.3 (2)	Bi1^xi—La1—Li2^xiv	54.596 (6)
Li2—Li1—Li1ⁱⁱⁱ	53.3 (2)	Bi1^xii—La1—Li2^xiv	54.596 (6)
Li2^v—Li1—Li1ⁱⁱⁱ	118.7 (10)	Bi1^ix—La1—Li2^xiv	125.404 (6)
Bi1—Li1—Li1ⁱⁱⁱ	50.9 (6)	Bi1—La1—Li2^xiv	125.404 (6)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	84.4 (8)	Bi1^xiii—La1—Li2^xiv	54.596 (6)
Bi1ⁱ—Li1—Li1ⁱⁱ	122.7 (3)	Bi1^x—La1—Li2^xiv	125.404 (6)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	54.35 (13)	Li2—La1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	122.7 (3)	Bi1^xi—La1—Li1^xv	45.83 (4)
Li2^iv—Li1—Li1ⁱⁱ	53.3 (2)	Bi1^xii—La1—Li1^xv	100.1 (2)
Li2—Li1—Li1ⁱⁱ	118.7 (10)	Bi1^ix—La1—Li1^xv	79.9 (2)
Li2^v—Li1—Li1ⁱⁱ	53.3 (2)	Bi1—La1—Li1^xv	134.17 (4)
Bi1—Li1—Li1ⁱⁱ	50.9 (6)	Bi1^xiii—La1—Li1^xv	45.83 (4)
Li1ⁱ—Li1—Li1ⁱⁱ	84.4 (8)	Bi1^x—La1—Li1^xv	134.17 (4)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	84.4 (8)	Li2—La1—Li1^xv	134.5 (2)
Bi1ⁱ—Li1—La1^vi	58.1 (3)	Li2^xiv—La1—Li1^xv	45.5 (2)
Bi1ⁱⁱ—Li1—La1^vi	58.1 (3)	Bi1^xi—La1—Li1ⁱ	134.17 (4)
Bi1ⁱⁱⁱ—Li1—La1^vi	120.3 (7)	Bi1^xii—La1—Li1ⁱ	79.9 (2)
Li2^iv—Li1—La1^vi	126.5 (3)	Bi1^ix—La1—Li1ⁱ	100.1 (2)
Li2—Li1—La1^vi	126.5 (3)	Bi1—La1—Li1ⁱ	45.83 (4)
Li2^v—Li1—La1^vi	66.64 (16)	Bi1^xiii—La1—Li1ⁱ	134.17 (4)
Bi1—Li1—La1^vi	134.5 (2)	Bi1^x—La1—Li1ⁱ	45.83 (4)
Li1ⁱ—Li1—La1^vi	99.5 (3)	Li2—La1—Li1ⁱ	45.5 (2)
Li1ⁱⁱⁱ—Li1—La1^vi	174.6 (8)	Li2^xiv—La1—Li1ⁱ	134.5 (2)
Li1ⁱⁱ—Li1—La1^vi	99.5 (3)	Li1^xv—La1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—La1^vii	120.3 (7)	Bi1^xi—La1—Li1^xiv	100.1 (2)
Bi1ⁱⁱ—Li1—La1^vii	58.1 (3)	Bi1^xii—La1—Li1^xiv	45.83 (4)
Bi1ⁱⁱⁱ—Li1—La1^vii	58.1 (3)	Bi1^ix—La1—Li1^xiv	134.17 (4)
Li2^iv—Li1—La1^vii	66.64 (16)	Bi1—La1—Li1^xiv	79.9 (2)
Li2—Li1—La1^vii	126.5 (3)	Bi1^xiii—La1—Li1^xiv	45.83 (4)
Li2^v—Li1—La1^vii	126.5 (3)	Bi1^x—La1—Li1^xiv	134.17 (4)
Bi1—Li1—La1^vii	134.5 (2)	Li2—La1—Li1^xiv	134.5 (2)
Li1ⁱ—Li1—La1^vii	174.6 (8)	Li2^xiv—La1—Li1^xiv	45.5 (2)
Li1ⁱⁱⁱ—Li1—La1^vii	99.5 (3)	Li1^xv—La1—Li1^xiv	76.3 (4)
Li1ⁱⁱ—Li1—La1^vii	99.5 (3)	Li1ⁱ—La1—Li1^xiv	103.7 (4)
La1^vi—Li1—La1^vii	76.3 (4)	Bi1^xi—La1—Li1^viii	79.9 (2)
Li1^viii—Li2—Li1ⁱ	106.7 (4)	Bi1^xii—La1—Li1^viii	134.17 (4)
Li1^viii—Li2—Li1^ix	73.3 (4)	Bi1^ix—La1—Li1^viii	45.83 (4)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1—La1—Li1^viii	100.1 (2)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—La1—Li1^viii	134.17 (4)
Li1ⁱ—Li2—Li1	73.3 (4)	Bi1^x—La1—Li1^viii	45.83 (4)
Li1^ix—Li2—Li1	106.7 (4)	Li2—La1—Li1^viii	45.5 (2)
Li1^viii—Li2—Li1ⁱⁱⁱ	106.7 (4)	Li2^xiv—La1—Li1^viii	134.5 (2)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	106.7 (4)	Li1^xv—La1—Li1^viii	103.7 (4)
Li1^ix—Li2—Li1ⁱⁱⁱ	73.3 (4)	Li1ⁱ—La1—Li1^viii	76.3 (4)
Li1—Li2—Li1ⁱⁱⁱ	73.3 (4)	Li1^xiv—La1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.3 (4)	Li1ⁱ—Bi1—Li1ⁱⁱ	113.4 (4)
Li1ⁱ—Li2—Li1^x	73.3 (4)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	113.4 (4)
Li1^ix—Li2—Li1^x	106.7 (4)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	113.4 (4)
Li1—Li2—Li1^x	106.7 (4)	Li1ⁱ—Bi1—Li1	74.8 (4)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0 (8)	Li1ⁱⁱ—Bi1—Li1	74.8 (4)
Li1^viii—Li2—Bi1ⁱ	126.50 (18)	Li1ⁱⁱⁱ—Bi1—Li1	74.8 (4)
Li1ⁱ—Li2—Bi1ⁱ	56.3 (4)	Li1ⁱ—Bi1—Li2^iv	130.6 (4)
Li1^ix—Li2—Bi1ⁱ	123.7 (4)	Li1ⁱⁱ—Bi1—Li2^iv	56.9 (2)
Li1—Li2—Bi1ⁱ	53.50 (18)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.9 (2)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.50 (18)	Li1—Bi1—Li2^iv	55.830 (6)
Li1^x—Li2—Bi1ⁱ	53.50 (18)	Li1ⁱ—Bi1—Li2^v	56.9 (2)
Li1^viii—Li2—Bi1^ix	53.50 (18)	Li1ⁱⁱ—Bi1—Li2^v	56.9 (2)
Li1ⁱ—Li2—Bi1^ix	123.7 (4)	Li1ⁱⁱⁱ—Bi1—Li2^v	130.6 (4)
Li1^ix—Li2—Bi1^ix	56.3 (4)	Li1—Bi1—Li2^v	55.830 (7)
Li1—Li2—Bi1^ix	126.50 (18)	Li2^iv—Bi1—Li2^v	91.537 (8)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.50 (18)	Li1ⁱ—Bi1—Li2	56.9 (2)
Li1^x—Li2—Bi1^ix	126.50 (18)	Li1ⁱⁱ—Bi1—Li2	130.6 (4)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Li2	56.9 (2)
Li1^viii—Li2—Bi1^viii	56.3 (4)	Li1—Bi1—Li2	55.830 (6)
Li1ⁱ—Li2—Bi1^viii	126.50 (18)	Li2^iv—Bi1—Li2	91.537 (9)
Li1^ix—Li2—Bi1^viii	53.50 (18)	Li2^v—Bi1—Li2	91.537 (9)
Li1—Li2—Bi1^viii	123.7 (4)	Li1ⁱ—Bi1—La1^iv	159.8 (4)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.50 (18)	Li1ⁱⁱ—Bi1—La1^iv	76.0 (3)
Li1^x—Li2—Bi1^viii	53.50 (18)	Li1ⁱⁱⁱ—Bi1—La1^iv	76.0 (3)
Bi1ⁱ—Li2—Bi1^viii	91.537 (9)	Li1—Bi1—La1^iv	125.404 (6)
Bi1^ix—Li2—Bi1^viii	88.463 (9)	Li2^iv—Bi1—La1^iv	69.574 (9)
Li1^viii—Li2—Bi1	123.7 (4)	Li2^v—Bi1—La1^iv	131.497 (3)
Li1ⁱ—Li2—Bi1	53.50 (18)	Li2—Bi1—La1^iv	131.497 (3)
Li1^ix—Li2—Bi1	126.50 (18)	Li1ⁱ—Bi1—La1	76.0 (3)
Li1—Li2—Bi1	56.3 (4)	Li1ⁱⁱ—Bi1—La1	159.8 (4)
Li1ⁱⁱⁱ—Li2—Bi1	53.50 (18)	Li1ⁱⁱⁱ—Bi1—La1	76.0 (3)
Li1^x—Li2—Bi1	126.50 (18)	Li1—Bi1—La1	125.404 (6)
Bi1ⁱ—Li2—Bi1	88.463 (9)	Li2^iv—Bi1—La1	131.497 (3)
Bi1^ix—Li2—Bi1	91.537 (8)	Li2^v—Bi1—La1	131.497 (2)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—La1	69.574 (9)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.50 (18)	La1^iv—Bi1—La1	89.802 (8)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.50 (18)	Li1ⁱ—Bi1—La1^v	76.0 (3)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.50 (18)	Li1ⁱⁱ—Bi1—La1^v	76.0 (3)
Li1—Li2—Bi1ⁱⁱⁱ	53.50 (18)	Li1ⁱⁱⁱ—Bi1—La1^v	159.8 (4)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	56.3 (4)	Li1—Bi1—La1^v	125.404 (6)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.7 (4)	Li2^iv—Bi1—La1^v	131.497 (3)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	91.537 (8)	Li2^v—Bi1—La1^v	69.574 (9)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	88.463 (8)	Li2—Bi1—La1^v	131.497 (3)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	91.537 (8)	La1^iv—Bi1—La1^v	89.802 (9)
Bi1—Li2—Bi1ⁱⁱⁱ	88.463 (8)	La1—Bi1—La1^v	89.802 (9)
Li1^viii—Li2—Bi1^x	53.50 (18)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(CeLi3Bi2) Cerium trilithium dibismuthide top

Crystal data top

CeLi₃Bi₂	D_x = 6.780 Mg m⁻³
M_r = 578.90	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1270 reflections
a = 4.6790 (6) Å	θ = 2.7–30.6°
c = 7.4776 (17) Å	µ = 69.62 mm⁻¹
V = 141.77 (4) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 233	0.05 × 0.05 × 0.04 mm

Data collection top

Bruker APEXII CCD diffractometer	201 independent reflections
Radiation source: fine-focus sealed tube	196 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.028
φ and ω scans	θ_max = 30.6°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.123, T_max = 0.177	k = −6→6
2135 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.013	w = 1/[σ²(F_o²) + (0.0088P)² + 0.6243P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.026	(Δ/σ)_max < 0.001
S = 1.17	Δρ_max = 1.29 e Å⁻³
201 reflections	Δρ_min = −2.18 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0051 (6)

Crystal data top

CeLi₃Bi₂	Z = 1
M_r = 578.90	Mo Kα radiation
Trigonal, P3m1	µ = 69.62 mm⁻¹
a = 4.6790 (6) Å	T = 200 K
c = 7.4776 (17) Å	0.05 × 0.05 × 0.04 mm
V = 141.77 (4) Å³

Data collection top

Bruker APEXII CCD diffractometer	201 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	196 reflections with I > 2σ(I)
T_min = 0.123, T_max = 0.177	R_int = 0.028
2135 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.013	9 parameters
wR(F²) = 0.026	0 restraints
S = 1.17	Δρ_max = 1.29 e Å⁻³
201 reflections	Δρ_min = −2.18 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.647 (3)	0.030 (4)*
Li2	0.0000	0.0000	0.5000	0.030 (4)*
Ce1	0.0000	0.0000	0.0000	0.00637 (15)
Bi1	0.3333	0.6667	0.25328 (4)	0.00727 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ce1	0.00696 (19)	0.00696 (19)	0.0052 (3)	0.00348 (10)	0.000	0.000
Bi1	0.00748 (13)	0.00748 (13)	0.00684 (17)	0.00374 (7)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.802 (6)	Li2—Bi1ⁱⁱⁱ	3.2713 (4)
Li1—Bi1ⁱⁱ	2.802 (6)	Li2—Bi1^x	3.2713 (4)
Li1—Bi1ⁱⁱⁱ	2.802 (6)	Ce1—Bi1^xi	3.2992 (4)
Li1—Li2^iv	2.918 (8)	Ce1—Bi1^xii	3.2992 (4)
Li1—Li2	2.918 (8)	Ce1—Bi1^ix	3.2992 (4)
Li1—Li2^v	2.918 (8)	Ce1—Bi1	3.2992 (4)
Li1—Bi1	2.95 (2)	Ce1—Bi1^xiii	3.2992 (4)
Li1—Li1ⁱ	3.49 (3)	Ce1—Bi1^x	3.2992 (4)
Li1—Li1ⁱⁱⁱ	3.49 (3)	Ce1—Li2^xiv	3.7388 (9)
Li1—Li1ⁱⁱ	3.49 (3)	Ce1—Li1^xv	3.775 (15)
Li1—Ce1^vi	3.775 (15)	Ce1—Li1ⁱ	3.775 (15)
Li1—Ce1^vii	3.775 (15)	Ce1—Li1^xiv	3.775 (15)
Li2—Li1^viii	2.918 (8)	Ce1—Li1^viii	3.775 (15)
Li2—Li1ⁱ	2.918 (8)	Bi1—Li1ⁱ	2.802 (6)
Li2—Li1^ix	2.918 (8)	Bi1—Li1ⁱⁱ	2.802 (6)
Li2—Li1ⁱⁱⁱ	2.918 (8)	Bi1—Li1ⁱⁱⁱ	2.802 (6)
Li2—Li1^x	2.918 (8)	Bi1—Li2^v	3.2713 (4)
Li2—Bi1ⁱ	3.2713 (4)	Bi1—Li2^iv	3.2713 (4)
Li2—Bi1^ix	3.2713 (4)	Bi1—Ce1^iv	3.2992 (4)
Li2—Bi1^viii	3.2713 (4)	Bi1—Ce1^v	3.2992 (4)
Li2—Bi1	3.2713 (4)

Bi1ⁱ—Li1—Bi1ⁱⁱ	113.2 (4)	Li1—Li2—Bi1^x	126.54 (18)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	113.2 (4)	Li1ⁱ—Li2—Bi1^x	53.46 (18)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	113.2 (4)	Li1^ix—Li2—Bi1^x	126.54 (18)
Bi1ⁱ—Li1—Li2^iv	173.2 (8)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.5 (4)
Bi1ⁱⁱ—Li1—Li2^iv	69.74 (4)	Li1^x—Li2—Bi1^x	56.5 (4)
Bi1ⁱⁱⁱ—Li1—Li2^iv	69.74 (4)	Bi1ⁱ—Li2—Bi1^x	88.687 (12)
Bi1ⁱ—Li1—Li2	69.74 (4)	Bi1^ix—Li2—Bi1^x	91.313 (12)
Bi1ⁱⁱ—Li1—Li2	173.2 (8)	Bi1^viii—Li2—Bi1^x	88.687 (11)
Bi1ⁱⁱⁱ—Li1—Li2	69.74 (4)	Bi1—Li2—Bi1^x	91.314 (12)
Li2^iv—Li1—Li2	106.6 (4)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	69.74 (4)	Bi1^xi—Ce1—Bi1^xii	90.326 (12)
Bi1ⁱⁱ—Li1—Li2^v	69.74 (4)	Bi1^xi—Ce1—Bi1^ix	89.674 (12)
Bi1ⁱⁱⁱ—Li1—Li2^v	173.2 (8)	Bi1^xii—Ce1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.6 (4)	Bi1^xi—Ce1—Bi1	180.0
Li2—Li1—Li2^v	106.6 (4)	Bi1^xii—Ce1—Bi1	89.674 (12)
Bi1ⁱ—Li1—Bi1	105.4 (4)	Bi1^ix—Ce1—Bi1	90.326 (12)
Bi1ⁱⁱ—Li1—Bi1	105.4 (4)	Bi1^xi—Ce1—Bi1^xiii	90.326 (12)
Bi1ⁱⁱⁱ—Li1—Bi1	105.4 (4)	Bi1^xii—Ce1—Bi1^xiii	90.326 (12)
Li2^iv—Li1—Bi1	67.8 (4)	Bi1^ix—Ce1—Bi1^xiii	89.674 (12)
Li2—Li1—Bi1	67.8 (4)	Bi1—Ce1—Bi1^xiii	89.674 (12)
Li2^v—Li1—Bi1	67.8 (4)	Bi1^xi—Ce1—Bi1^x	89.674 (12)
Bi1ⁱ—Li1—Li1ⁱ	54.59 (13)	Bi1^xii—Ce1—Bi1^x	89.674 (12)
Bi1ⁱⁱ—Li1—Li1ⁱ	122.8 (3)	Bi1^ix—Ce1—Bi1^x	90.326 (12)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	122.8 (3)	Bi1—Ce1—Bi1^x	90.326 (12)
Li2^iv—Li1—Li1ⁱ	118.6 (10)	Bi1^xiii—Ce1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.3 (2)	Bi1^xi—Ce1—Li2	125.034 (8)
Li2^v—Li1—Li1ⁱ	53.3 (2)	Bi1^xii—Ce1—Li2	125.034 (8)
Bi1—Li1—Li1ⁱ	50.8 (6)	Bi1^ix—Ce1—Li2	54.966 (8)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	122.8 (3)	Bi1—Ce1—Li2	54.966 (8)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	122.8 (3)	Bi1^xiii—Ce1—Li2	125.034 (8)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	54.59 (13)	Bi1^x—Ce1—Li2	54.966 (8)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.3 (2)	Bi1^xi—Ce1—Li2^xiv	54.966 (8)
Li2—Li1—Li1ⁱⁱⁱ	53.3 (2)	Bi1^xii—Ce1—Li2^xiv	54.966 (8)
Li2^v—Li1—Li1ⁱⁱⁱ	118.6 (10)	Bi1^ix—Ce1—Li2^xiv	125.034 (8)
Bi1—Li1—Li1ⁱⁱⁱ	50.8 (6)	Bi1—Ce1—Li2^xiv	125.034 (9)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	84.3 (8)	Bi1^xiii—Ce1—Li2^xiv	54.966 (8)
Bi1ⁱ—Li1—Li1ⁱⁱ	122.8 (3)	Bi1^x—Ce1—Li2^xiv	125.034 (8)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	54.59 (13)	Li2—Ce1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	122.8 (3)	Bi1^xi—Ce1—Li1^xv	46.06 (4)
Li2^iv—Li1—Li1ⁱⁱ	53.3 (2)	Bi1^xii—Ce1—Li1^xv	100.7 (2)
Li2—Li1—Li1ⁱⁱ	118.6 (10)	Bi1^ix—Ce1—Li1^xv	79.3 (2)
Li2^v—Li1—Li1ⁱⁱ	53.3 (2)	Bi1—Ce1—Li1^xv	133.94 (4)
Bi1—Li1—Li1ⁱⁱ	50.8 (6)	Bi1^xiii—Ce1—Li1^xv	46.06 (4)
Li1ⁱ—Li1—Li1ⁱⁱ	84.3 (8)	Bi1^x—Ce1—Li1^xv	133.94 (4)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	84.3 (8)	Li2—Ce1—Li1^xv	134.3 (2)
Bi1ⁱ—Li1—Ce1^vi	58.0 (3)	Li2^xiv—Ce1—Li1^xv	45.7 (2)
Bi1ⁱⁱ—Li1—Ce1^vi	58.0 (3)	Bi1^xi—Ce1—Li1ⁱ	133.94 (4)
Bi1ⁱⁱⁱ—Li1—Ce1^vi	120.3 (7)	Bi1^xii—Ce1—Li1ⁱ	79.3 (2)
Li2^iv—Li1—Ce1^vi	126.5 (3)	Bi1^ix—Ce1—Li1ⁱ	100.7 (2)
Li2—Li1—Ce1^vi	126.5 (3)	Bi1—Ce1—Li1ⁱ	46.06 (4)
Li2^v—Li1—Ce1^vi	66.50 (16)	Bi1^xiii—Ce1—Li1ⁱ	133.94 (4)
Bi1—Li1—Ce1^vi	134.3 (2)	Bi1^x—Ce1—Li1ⁱ	46.06 (4)
Li1ⁱ—Li1—Ce1^vi	99.5 (3)	Li2—Ce1—Li1ⁱ	45.7 (2)
Li1ⁱⁱⁱ—Li1—Ce1^vi	174.9 (8)	Li2^xiv—Ce1—Li1ⁱ	134.3 (2)
Li1ⁱⁱ—Li1—Ce1^vi	99.5 (3)	Li1^xv—Ce1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Ce1^vii	120.3 (7)	Bi1^xi—Ce1—Li1^xiv	100.7 (2)
Bi1ⁱⁱ—Li1—Ce1^vii	58.0 (3)	Bi1^xii—Ce1—Li1^xiv	46.06 (4)
Bi1ⁱⁱⁱ—Li1—Ce1^vii	58.0 (3)	Bi1^ix—Ce1—Li1^xiv	133.94 (4)
Li2^iv—Li1—Ce1^vii	66.50 (16)	Bi1—Ce1—Li1^xiv	79.3 (2)
Li2—Li1—Ce1^vii	126.5 (3)	Bi1^xiii—Ce1—Li1^xiv	46.06 (4)
Li2^v—Li1—Ce1^vii	126.5 (3)	Bi1^x—Ce1—Li1^xiv	133.94 (4)
Bi1—Li1—Ce1^vii	134.3 (2)	Li2—Ce1—Li1^xiv	134.3 (2)
Li1ⁱ—Li1—Ce1^vii	174.9 (8)	Li2^xiv—Ce1—Li1^xiv	45.7 (2)
Li1ⁱⁱⁱ—Li1—Ce1^vii	99.5 (3)	Li1^xv—Ce1—Li1^xiv	76.6 (4)
Li1ⁱⁱ—Li1—Ce1^vii	99.5 (3)	Li1ⁱ—Ce1—Li1^xiv	103.4 (4)
Ce1^vi—Li1—Ce1^vii	76.6 (4)	Bi1^xi—Ce1—Li1^viii	79.3 (2)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xii—Ce1—Li1^viii	133.94 (4)
Li1^viii—Li2—Li1ⁱ	106.6 (4)	Bi1^ix—Ce1—Li1^viii	46.06 (4)
Li1—Li2—Li1ⁱ	73.4 (4)	Bi1—Ce1—Li1^viii	100.7 (2)
Li1^viii—Li2—Li1^ix	73.4 (4)	Bi1^xiii—Ce1—Li1^viii	133.94 (4)
Li1—Li2—Li1^ix	106.6 (4)	Bi1^x—Ce1—Li1^viii	46.06 (4)
Li1ⁱ—Li2—Li1^ix	180.0	Li2—Ce1—Li1^viii	45.7 (2)
Li1^viii—Li2—Li1ⁱⁱⁱ	106.6 (4)	Li2^xiv—Ce1—Li1^viii	134.3 (2)
Li1—Li2—Li1ⁱⁱⁱ	73.4 (4)	Li1^xv—Ce1—Li1^viii	103.4 (4)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	106.6 (4)	Li1ⁱ—Ce1—Li1^viii	76.6 (4)
Li1^ix—Li2—Li1ⁱⁱⁱ	73.4 (4)	Li1^xiv—Ce1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.4 (4)	Li1ⁱ—Bi1—Li1ⁱⁱ	113.2 (4)
Li1—Li2—Li1^x	106.6 (4)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	113.2 (4)
Li1ⁱ—Li2—Li1^x	73.4 (4)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	113.2 (4)
Li1^ix—Li2—Li1^x	106.6 (4)	Li1ⁱ—Bi1—Li1	74.6 (4)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0	Li1ⁱⁱ—Bi1—Li1	74.6 (4)
Li1^viii—Li2—Bi1ⁱ	126.54 (18)	Li1ⁱⁱⁱ—Bi1—Li1	74.6 (4)
Li1—Li2—Bi1ⁱ	53.46 (18)	Li1ⁱ—Bi1—Li2^v	56.8 (2)
Li1ⁱ—Li2—Bi1ⁱ	56.5 (4)	Li1ⁱⁱ—Bi1—Li2^v	56.8 (2)
Li1^ix—Li2—Bi1ⁱ	123.5 (4)	Li1ⁱⁱⁱ—Bi1—Li2^v	130.3 (4)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.54 (18)	Li1—Bi1—Li2^v	55.670 (8)
Li1^x—Li2—Bi1ⁱ	53.46 (18)	Li1ⁱ—Bi1—Li2^iv	130.3 (4)
Li1^viii—Li2—Bi1^ix	53.46 (18)	Li1ⁱⁱ—Bi1—Li2^iv	56.8 (2)
Li1—Li2—Bi1^ix	126.54 (18)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.8 (2)
Li1ⁱ—Li2—Bi1^ix	123.5 (4)	Li1—Bi1—Li2^iv	55.670 (8)
Li1^ix—Li2—Bi1^ix	56.5 (4)	Li2^v—Bi1—Li2^iv	91.313 (12)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.46 (18)	Li1ⁱ—Bi1—Li2	56.8 (2)
Li1^x—Li2—Bi1^ix	126.54 (18)	Li1ⁱⁱ—Bi1—Li2	130.3 (4)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Li2	56.8 (2)
Li1^viii—Li2—Bi1^viii	56.5 (4)	Li1—Bi1—Li2	55.670 (9)
Li1—Li2—Bi1^viii	123.5 (4)	Li2^v—Bi1—Li2	91.313 (12)
Li1ⁱ—Li2—Bi1^viii	126.54 (18)	Li2^iv—Bi1—Li2	91.313 (12)
Li1^ix—Li2—Bi1^viii	53.46 (18)	Li1ⁱ—Bi1—Ce1^iv	160.3 (4)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.54 (18)	Li1ⁱⁱ—Bi1—Ce1^iv	76.0 (3)
Li1^x—Li2—Bi1^viii	53.46 (18)	Li1ⁱⁱⁱ—Bi1—Ce1^iv	76.0 (3)
Bi1ⁱ—Li2—Bi1^viii	91.314 (11)	Li1—Bi1—Ce1^iv	125.034 (8)
Bi1^ix—Li2—Bi1^viii	88.686 (12)	Li2^v—Bi1—Ce1^iv	131.440 (4)
Li1^viii—Li2—Bi1	123.5 (4)	Li2^iv—Bi1—Ce1^iv	69.364 (14)
Li1—Li2—Bi1	56.5 (4)	Li2—Bi1—Ce1^iv	131.440 (4)
Li1ⁱ—Li2—Bi1	53.46 (18)	Li1ⁱ—Bi1—Ce1	76.0 (3)
Li1^ix—Li2—Bi1	126.54 (18)	Li1ⁱⁱ—Bi1—Ce1	160.3 (4)
Li1ⁱⁱⁱ—Li2—Bi1	53.46 (18)	Li1ⁱⁱⁱ—Bi1—Ce1	76.0 (3)
Li1^x—Li2—Bi1	126.54 (18)	Li1—Bi1—Ce1	125.034 (9)
Bi1ⁱ—Li2—Bi1	88.686 (11)	Li2^v—Bi1—Ce1	131.440 (4)
Bi1^ix—Li2—Bi1	91.314 (11)	Li2^iv—Bi1—Ce1	131.440 (4)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—Ce1	69.364 (14)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.54 (18)	Ce1^iv—Bi1—Ce1	90.326 (11)
Li1—Li2—Bi1ⁱⁱⁱ	53.46 (18)	Li1ⁱ—Bi1—Ce1^v	76.0 (3)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.54 (18)	Li1ⁱⁱ—Bi1—Ce1^v	76.0 (3)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.46 (18)	Li1ⁱⁱⁱ—Bi1—Ce1^v	160.3 (4)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	56.5 (4)	Li1—Bi1—Ce1^v	125.034 (8)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.5 (4)	Li2^v—Bi1—Ce1^v	69.364 (14)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	91.313 (12)	Li2^iv—Bi1—Ce1^v	131.440 (4)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	88.687 (12)	Li2—Bi1—Ce1^v	131.440 (4)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	91.313 (11)	Ce1^iv—Bi1—Ce1^v	90.326 (12)
Bi1—Li2—Bi1ⁱⁱⁱ	88.686 (12)	Ce1—Bi1—Ce1^v	90.326 (12)
Li1^viii—Li2—Bi1^x	53.46 (18)

(PrLi3Bi2) Praseodymium trilithium dibismuthide top

Crystal data top

PrLi₃Bi₂	D_x = 6.863 Mg m⁻³
M_r = 579.69	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1110 reflections
a = 4.6672 (7) Å	θ = 2.7–30.0°
c = 7.435 (2) Å	µ = 70.94 mm⁻¹
V = 140.26 (5) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 234	0.04 × 0.04 × 0.04 mm

Data collection top

Bruker APEXII CCD diffractometer	198 independent reflections
Radiation source: fine-focus sealed tube	193 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.029
φ and ω scans	θ_max = 30.7°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.155, T_max = 0.184	k = −6→6
2042 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.015	w = 1/[σ²(F_o²) + (0.0069P)² + 0.7531P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.027	(Δ/σ)_max < 0.001
S = 1.22	Δρ_max = 1.62 e Å⁻³
198 reflections	Δρ_min = −2.50 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0016 (5)

Crystal data top

PrLi₃Bi₂	Z = 1
M_r = 579.69	Mo Kα radiation
Trigonal, P3m1	µ = 70.94 mm⁻¹
a = 4.6672 (7) Å	T = 200 K
c = 7.435 (2) Å	0.04 × 0.04 × 0.04 mm
V = 140.26 (5) Å³

Data collection top

Bruker APEXII CCD diffractometer	198 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	193 reflections with I > 2σ(I)
T_min = 0.155, T_max = 0.184	R_int = 0.029
2042 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.015	9 parameters
wR(F²) = 0.027	0 restraints
S = 1.22	Δρ_max = 1.62 e Å⁻³
198 reflections	Δρ_min = −2.50 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.644 (3)	0.030 (4)*
Li2	0.0000	0.0000	0.5000	0.030 (4)*
Pr1	0.0000	0.0000	0.0000	0.00744 (16)
Bi1	0.3333	0.6667	0.25219 (5)	0.00778 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pr1	0.0072 (2)	0.0072 (2)	0.0080 (3)	0.00358 (10)	0.000	0.000
Bi1	0.00705 (14)	0.00705 (14)	0.00923 (19)	0.00353 (7)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.802 (6)	Li2—Bi1ⁱⁱⁱ	3.2644 (5)
Li1—Bi1ⁱⁱ	2.802 (6)	Li2—Bi1^x	3.2644 (5)
Li1—Bi1ⁱⁱⁱ	2.802 (6)	Pr1—Bi1^xi	3.2828 (5)
Li1—Li2^iv	2.901 (9)	Pr1—Bi1	3.2828 (5)
Li1—Li2	2.901 (9)	Pr1—Bi1^xii	3.2828 (5)
Li1—Li2^v	2.901 (9)	Pr1—Bi1^ix	3.2828 (5)
Li1—Bi1	2.92 (2)	Pr1—Bi1^xiii	3.2828 (5)
Li1—Li1ⁱ	3.45 (3)	Pr1—Bi1^x	3.2828 (5)
Li1—Li1ⁱⁱⁱ	3.45 (3)	Pr1—Li2^xiv	3.7177 (10)
Li1—Li1ⁱⁱ	3.45 (3)	Pr1—Li1^xv	3.775 (16)
Li1—Pr1^vi	3.775 (16)	Pr1—Li1ⁱ	3.775 (16)
Li1—Pr1^vii	3.775 (16)	Pr1—Li1^xiv	3.775 (16)
Li2—Li1^viii	2.901 (9)	Pr1—Li1^viii	3.775 (16)
Li2—Li1ⁱ	2.901 (9)	Bi1—Li1ⁱ	2.802 (6)
Li2—Li1^ix	2.901 (9)	Bi1—Li1ⁱⁱ	2.802 (6)
Li2—Li1ⁱⁱⁱ	2.901 (9)	Bi1—Li1ⁱⁱⁱ	2.802 (6)
Li2—Li1^x	2.901 (9)	Bi1—Li2^v	3.2643 (5)
Li2—Bi1ⁱ	3.2643 (5)	Bi1—Li2^iv	3.2643 (5)
Li2—Bi1^ix	3.2643 (5)	Bi1—Pr1^iv	3.2828 (5)
Li2—Bi1^viii	3.2643 (5)	Bi1—Pr1^v	3.2828 (5)
Li2—Bi1	3.2643 (5)

Bi1ⁱ—Li1—Bi1ⁱⁱ	112.8 (4)	Li1ⁱ—Li2—Bi1^x	53.7 (2)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	112.8 (4)	Li1^ix—Li2—Bi1^x	126.3 (2)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	112.8 (4)	Li1—Li2—Bi1^x	126.3 (2)
Bi1ⁱ—Li1—Li2^iv	174.2 (9)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.9 (4)
Bi1ⁱⁱ—Li1—Li2^iv	69.81 (4)	Li1^x—Li2—Bi1^x	56.1 (4)
Bi1ⁱⁱⁱ—Li1—Li2^iv	69.81 (4)	Bi1ⁱ—Li2—Bi1^x	88.734 (13)
Bi1ⁱ—Li1—Li2	69.81 (4)	Bi1^ix—Li2—Bi1^x	91.266 (14)
Bi1ⁱⁱ—Li1—Li2	174.2 (9)	Bi1^viii—Li2—Bi1^x	88.734 (13)
Bi1ⁱⁱⁱ—Li1—Li2	69.81 (4)	Bi1—Li2—Bi1^x	91.266 (13)
Li2^iv—Li1—Li2	107.1 (5)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	69.81 (4)	Bi1^xi—Pr1—Bi1	180.0
Bi1ⁱⁱ—Li1—Li2^v	69.81 (4)	Bi1^xi—Pr1—Bi1^xii	90.609 (14)
Bi1ⁱⁱⁱ—Li1—Li2^v	174.2 (9)	Bi1—Pr1—Bi1^xii	89.391 (13)
Li2^iv—Li1—Li2^v	107.1 (5)	Bi1^xi—Pr1—Bi1^ix	89.391 (14)
Li2—Li1—Li2^v	107.1 (5)	Bi1—Pr1—Bi1^ix	90.609 (13)
Bi1ⁱ—Li1—Bi1	105.9 (5)	Bi1^xii—Pr1—Bi1^ix	180.0
Bi1ⁱⁱ—Li1—Bi1	105.9 (5)	Bi1^xi—Pr1—Bi1^xiii	90.608 (13)
Bi1ⁱⁱⁱ—Li1—Bi1	105.9 (5)	Bi1—Pr1—Bi1^xiii	89.391 (14)
Li2^iv—Li1—Bi1	68.3 (4)	Bi1^xii—Pr1—Bi1^xiii	90.608 (13)
Li2—Li1—Bi1	68.3 (4)	Bi1^ix—Pr1—Bi1^xiii	89.392 (13)
Li2^v—Li1—Bi1	68.3 (4)	Bi1^xi—Pr1—Bi1^x	89.392 (13)
Bi1ⁱ—Li1—Li1ⁱ	54.48 (15)	Bi1—Pr1—Bi1^x	90.609 (14)
Bi1ⁱⁱ—Li1—Li1ⁱ	123.2 (3)	Bi1^xii—Pr1—Bi1^x	89.392 (13)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	123.2 (3)	Bi1^ix—Pr1—Bi1^x	90.608 (13)
Li2^iv—Li1—Li1ⁱ	119.7 (10)	Bi1^xiii—Pr1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.6 (2)	Bi1^xi—Pr1—Li2	124.833 (10)
Li2^v—Li1—Li1ⁱ	53.6 (2)	Bi1—Pr1—Li2	55.167 (10)
Bi1—Li1—Li1ⁱ	51.4 (6)	Bi1^xii—Pr1—Li2	124.833 (9)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	123.2 (3)	Bi1^ix—Pr1—Li2	55.167 (9)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	123.2 (3)	Bi1^xiii—Pr1—Li2	124.833 (9)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	54.48 (15)	Bi1^x—Pr1—Li2	55.167 (10)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.6 (2)	Bi1^xi—Pr1—Li2^xiv	55.167 (10)
Li2—Li1—Li1ⁱⁱⁱ	53.6 (2)	Bi1—Pr1—Li2^xiv	124.833 (10)
Li2^v—Li1—Li1ⁱⁱⁱ	119.7 (10)	Bi1^xii—Pr1—Li2^xiv	55.167 (9)
Bi1—Li1—Li1ⁱⁱⁱ	51.4 (6)	Bi1^ix—Pr1—Li2^xiv	124.833 (9)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	85.3 (9)	Bi1^xiii—Pr1—Li2^xiv	55.167 (10)
Bi1ⁱ—Li1—Li1ⁱⁱ	123.2 (3)	Bi1^x—Pr1—Li2^xiv	124.833 (9)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	54.48 (15)	Li2—Pr1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	123.2 (3)	Bi1^xi—Pr1—Li1^xv	46.13 (4)
Li2^iv—Li1—Li1ⁱⁱ	53.6 (2)	Bi1—Pr1—Li1^xv	133.87 (4)
Li2—Li1—Li1ⁱⁱ	119.7 (10)	Bi1^xii—Pr1—Li1^xv	100.7 (3)
Li2^v—Li1—Li1ⁱⁱ	53.6 (2)	Bi1^ix—Pr1—Li1^xv	79.3 (3)
Bi1—Li1—Li1ⁱⁱ	51.4 (6)	Bi1^xiii—Pr1—Li1^xv	46.13 (4)
Li1ⁱ—Li1—Li1ⁱⁱ	85.3 (9)	Bi1^x—Pr1—Li1^xv	133.87 (4)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	85.3 (9)	Li2—Pr1—Li1^xv	134.5 (3)
Bi1ⁱ—Li1—Pr1^vi	57.6 (3)	Li2^xiv—Pr1—Li1^xv	45.5 (3)
Bi1ⁱⁱ—Li1—Pr1^vi	57.6 (3)	Bi1^xi—Pr1—Li1ⁱ	133.87 (4)
Bi1ⁱⁱⁱ—Li1—Pr1^vi	119.6 (7)	Bi1—Pr1—Li1ⁱ	46.13 (4)
Li2^iv—Li1—Pr1^vi	126.2 (3)	Bi1^xii—Pr1—Li1ⁱ	79.3 (3)
Li2—Li1—Pr1^vi	126.2 (3)	Bi1^ix—Pr1—Li1ⁱ	100.7 (3)
Li2^v—Li1—Pr1^vi	66.18 (18)	Bi1^xiii—Pr1—Li1ⁱ	133.87 (4)
Bi1—Li1—Pr1^vi	134.5 (3)	Bi1^x—Pr1—Li1ⁱ	46.13 (4)
Li1ⁱ—Li1—Pr1^vi	99.1 (3)	Li2—Pr1—Li1ⁱ	45.5 (3)
Li1ⁱⁱⁱ—Li1—Pr1^vi	174.1 (9)	Li2^xiv—Pr1—Li1ⁱ	134.5 (3)
Li1ⁱⁱ—Li1—Pr1^vi	99.1 (3)	Li1^xv—Pr1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Pr1^vii	119.6 (7)	Bi1^xi—Pr1—Li1^xiv	100.7 (3)
Bi1ⁱⁱ—Li1—Pr1^vii	57.6 (3)	Bi1—Pr1—Li1^xiv	79.3 (3)
Bi1ⁱⁱⁱ—Li1—Pr1^vii	57.6 (3)	Bi1^xii—Pr1—Li1^xiv	46.13 (4)
Li2^iv—Li1—Pr1^vii	66.18 (18)	Bi1^ix—Pr1—Li1^xiv	133.87 (4)
Li2—Li1—Pr1^vii	126.2 (3)	Bi1^xiii—Pr1—Li1^xiv	46.13 (4)
Li2^v—Li1—Pr1^vii	126.2 (3)	Bi1^x—Pr1—Li1^xiv	133.87 (4)
Bi1—Li1—Pr1^vii	134.5 (3)	Li2—Pr1—Li1^xiv	134.5 (3)
Li1ⁱ—Li1—Pr1^vii	174.1 (9)	Li2^xiv—Pr1—Li1^xiv	45.5 (3)
Li1ⁱⁱⁱ—Li1—Pr1^vii	99.1 (3)	Li1^xv—Pr1—Li1^xiv	76.4 (4)
Li1ⁱⁱ—Li1—Pr1^vii	99.1 (3)	Li1ⁱ—Pr1—Li1^xiv	103.6 (4)
Pr1^vi—Li1—Pr1^vii	76.4 (4)	Bi1^xi—Pr1—Li1^viii	79.3 (3)
Li1^viii—Li2—Li1ⁱ	107.1 (5)	Bi1—Pr1—Li1^viii	100.7 (3)
Li1^viii—Li2—Li1^ix	72.9 (5)	Bi1^xii—Pr1—Li1^viii	133.87 (4)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1^ix—Pr1—Li1^viii	46.13 (4)
Li1^viii—Li2—Li1	180.000 (2)	Bi1^xiii—Pr1—Li1^viii	133.87 (4)
Li1ⁱ—Li2—Li1	72.9 (5)	Bi1^x—Pr1—Li1^viii	46.13 (4)
Li1^ix—Li2—Li1	107.1 (5)	Li2—Pr1—Li1^viii	45.5 (3)
Li1^viii—Li2—Li1ⁱⁱⁱ	107.1 (5)	Li2^xiv—Pr1—Li1^viii	134.5 (3)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	107.1 (5)	Li1^xv—Pr1—Li1^viii	103.6 (4)
Li1^ix—Li2—Li1ⁱⁱⁱ	72.9 (5)	Li1ⁱ—Pr1—Li1^viii	76.4 (4)
Li1—Li2—Li1ⁱⁱⁱ	72.9 (5)	Li1^xiv—Pr1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	72.9 (5)	Li1ⁱ—Bi1—Li1ⁱⁱ	112.8 (4)
Li1ⁱ—Li2—Li1^x	72.9 (5)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	112.8 (4)
Li1^ix—Li2—Li1^x	107.1 (5)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	112.8 (4)
Li1—Li2—Li1^x	107.1 (5)	Li1ⁱ—Bi1—Li1	74.1 (5)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0	Li1ⁱⁱ—Bi1—Li1	74.1 (5)
Li1^viii—Li2—Bi1ⁱ	126.3 (2)	Li1ⁱⁱⁱ—Bi1—Li1	74.1 (5)
Li1ⁱ—Li2—Bi1ⁱ	56.1 (4)	Li1ⁱ—Bi1—Li2^v	56.5 (2)
Li1^ix—Li2—Bi1ⁱ	123.9 (4)	Li1ⁱⁱ—Bi1—Li2^v	56.5 (2)
Li1—Li2—Bi1ⁱ	53.7 (2)	Li1ⁱⁱⁱ—Bi1—Li2^v	129.7 (5)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.3 (2)	Li1—Bi1—Li2^v	55.636 (10)
Li1^x—Li2—Bi1ⁱ	53.7 (2)	Li1ⁱ—Bi1—Li2^iv	129.7 (5)
Li1^viii—Li2—Bi1^ix	53.7 (2)	Li1ⁱⁱ—Bi1—Li2^iv	56.5 (2)
Li1ⁱ—Li2—Bi1^ix	123.9 (4)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.5 (2)
Li1^ix—Li2—Bi1^ix	56.1 (4)	Li1—Bi1—Li2^iv	55.636 (10)
Li1—Li2—Bi1^ix	126.3 (2)	Li2^v—Bi1—Li2^iv	91.266 (14)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.7 (2)	Li1ⁱ—Bi1—Li2	56.5 (2)
Li1^x—Li2—Bi1^ix	126.3 (2)	Li1ⁱⁱ—Bi1—Li2	129.7 (5)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Li2	56.5 (2)
Li1^viii—Li2—Bi1^viii	56.1 (4)	Li1—Bi1—Li2	55.636 (9)
Li1ⁱ—Li2—Bi1^viii	126.3 (2)	Li2^v—Bi1—Li2	91.266 (13)
Li1^ix—Li2—Bi1^viii	53.7 (2)	Li2^iv—Bi1—Li2	91.266 (13)
Li1—Li2—Bi1^viii	123.9 (4)	Li1ⁱ—Bi1—Pr1^iv	161.1 (5)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.3 (2)	Li1ⁱⁱ—Bi1—Pr1^iv	76.2 (3)
Li1^x—Li2—Bi1^viii	53.7 (2)	Li1ⁱⁱⁱ—Bi1—Pr1^iv	76.2 (3)
Bi1ⁱ—Li2—Bi1^viii	91.267 (13)	Li1—Bi1—Pr1^iv	124.833 (10)
Bi1^ix—Li2—Bi1^viii	88.733 (13)	Li2^v—Bi1—Pr1^iv	131.390 (5)
Li1^viii—Li2—Bi1	123.9 (4)	Li2^iv—Bi1—Pr1^iv	69.197 (17)
Li1ⁱ—Li2—Bi1	53.7 (2)	Li2—Bi1—Pr1^iv	131.390 (5)
Li1^ix—Li2—Bi1	126.3 (2)	Li1ⁱ—Bi1—Pr1	76.2 (3)
Li1—Li2—Bi1	56.1 (4)	Li1ⁱⁱ—Bi1—Pr1	161.1 (5)
Li1ⁱⁱⁱ—Li2—Bi1	53.7 (2)	Li1ⁱⁱⁱ—Bi1—Pr1	76.2 (3)
Li1^x—Li2—Bi1	126.3 (2)	Li1—Bi1—Pr1	124.833 (10)
Bi1ⁱ—Li2—Bi1	88.734 (13)	Li2^v—Bi1—Pr1	131.390 (5)
Bi1^ix—Li2—Bi1	91.266 (13)	Li2^iv—Bi1—Pr1	131.390 (5)
Bi1^viii—Li2—Bi1	180.000 (10)	Li2—Bi1—Pr1	69.197 (17)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.3 (2)	Pr1^iv—Bi1—Pr1	90.609 (14)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.3 (2)	Li1ⁱ—Bi1—Pr1^v	76.2 (3)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.7 (2)	Li1ⁱⁱ—Bi1—Pr1^v	76.2 (3)
Li1—Li2—Bi1ⁱⁱⁱ	53.7 (2)	Li1ⁱⁱⁱ—Bi1—Pr1^v	161.1 (5)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	56.1 (4)	Li1—Bi1—Pr1^v	124.833 (9)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.9 (4)	Li2^v—Bi1—Pr1^v	69.197 (17)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	91.266 (13)	Li2^iv—Bi1—Pr1^v	131.390 (5)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	88.734 (13)	Li2—Bi1—Pr1^v	131.390 (5)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	91.266 (13)	Pr1^iv—Bi1—Pr1^v	90.609 (14)
Bi1—Li2—Bi1ⁱⁱⁱ	88.734 (13)	Pr1—Bi1—Pr1^v	90.609 (14)
Li1^viii—Li2—Bi1^x	53.7 (2)

(NdLi3Bi2) Neodymium trilithium dibismuthide top

Crystal data top

NdLi₃Bi₂	D_x = 6.937 Mg m⁻³
M_r = 583.02	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 643 reflections
a = 4.6596 (8) Å	θ = 2.7–25.2°
c = 7.422 (2) Å	µ = 71.88 mm⁻¹
V = 139.55 (6) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 235	0.04 × 0.03 × 0.02 mm

Data collection top

Bruker APEXII CCD diffractometer	191 independent reflections
Radiation source: fine-focus sealed tube	179 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.065
φ and ω scans	θ_max = 30.3°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.166, T_max = 0.392	k = −6→6
2078 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.022	w = 1/[σ²(F_o²) + (0.0162P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.042	(Δ/σ)_max < 0.001
S = 1.13	Δρ_max = 1.80 e Å⁻³
191 reflections	Δρ_min = −1.74 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0125 (12)

Crystal data top

NdLi₃Bi₂	Z = 1
M_r = 583.02	Mo Kα radiation
Trigonal, P3m1	µ = 71.88 mm⁻¹
a = 4.6596 (8) Å	T = 200 K
c = 7.422 (2) Å	0.04 × 0.03 × 0.02 mm
V = 139.55 (6) Å³

Data collection top

Bruker APEXII CCD diffractometer	191 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	179 reflections with I > 2σ(I)
T_min = 0.166, T_max = 0.392	R_int = 0.065
2078 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.022	9 parameters
wR(F²) = 0.042	0 restraints
S = 1.13	Δρ_max = 1.80 e Å⁻³
191 reflections	Δρ_min = −1.74 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.641 (5)	0.036 (7)*
Li2	0.0000	0.0000	0.5000	0.036 (7)*
Nd1	0.0000	0.0000	0.0000	0.0097 (3)
Bi1	0.3333	0.6667	0.25062 (7)	0.0104 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.0100 (4)	0.0100 (4)	0.0092 (5)	0.00500 (18)	0.000	0.000
Bi1	0.0104 (3)	0.0104 (3)	0.0105 (3)	0.00518 (13)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.809 (11)	Li2—Bi1ⁱⁱⁱ	3.2654 (6)
Li1—Bi1ⁱⁱ	2.809 (11)	Li2—Bi1^x	3.2654 (6)
Li1—Bi1ⁱⁱⁱ	2.809 (11)	Nd1—Bi1^xi	3.2706 (6)
Li1—Li2^iv	2.885 (14)	Nd1—Bi1^xii	3.2706 (6)
Li1—Li2	2.885 (14)	Nd1—Bi1^ix	3.2706 (6)
Li1—Li2^v	2.885 (14)	Nd1—Bi1	3.2706 (6)
Li1—Bi1	2.89 (4)	Nd1—Bi1^xiii	3.2706 (6)
Li1—Li1ⁱ	3.40 (5)	Nd1—Bi1^x	3.2706 (6)
Li1—Li1ⁱⁱⁱ	3.40 (5)	Nd1—Li2^xiv	3.7109 (12)
Li1—Li1ⁱⁱ	3.40 (5)	Nd1—Li1^xv	3.79 (3)
Li1—Nd1^vi	3.79 (3)	Nd1—Li1ⁱ	3.79 (3)
Li1—Nd1^vii	3.79 (3)	Nd1—Li1^xiv	3.79 (3)
Li2—Li1^viii	2.885 (14)	Nd1—Li1^viii	3.79 (3)
Li2—Li1ⁱ	2.885 (14)	Bi1—Li1ⁱ	2.809 (11)
Li2—Li1^ix	2.885 (14)	Bi1—Li1ⁱⁱ	2.809 (11)
Li2—Li1ⁱⁱⁱ	2.885 (14)	Bi1—Li1ⁱⁱⁱ	2.809 (11)
Li2—Li1^x	2.885 (14)	Bi1—Li2^v	3.2654 (6)
Li2—Bi1ⁱ	3.2654 (6)	Bi1—Li2^iv	3.2654 (6)
Li2—Bi1^ix	3.2654 (6)	Bi1—Nd1^iv	3.2706 (6)
Li2—Bi1^viii	3.2654 (6)	Bi1—Nd1^v	3.2706 (6)
Li2—Bi1	3.2654 (6)

Bi1ⁱ—Li1—Bi1ⁱⁱ	112.1 (7)	Li1ⁱ—Li2—Bi1^x	53.9 (3)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	112.1 (7)	Li1^ix—Li2—Bi1^x	126.1 (3)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	112.1 (7)	Li1—Li2—Bi1^x	126.1 (3)
Bi1ⁱ—Li1—Li2^iv	175.5 (14)	Li1ⁱⁱⁱ—Li2—Bi1^x	124.3 (7)
Bi1ⁱⁱ—Li1—Li2^iv	69.97 (5)	Li1^x—Li2—Bi1^x	55.7 (7)
Bi1ⁱⁱⁱ—Li1—Li2^iv	69.97 (5)	Bi1ⁱ—Li2—Bi1^x	88.963 (18)
Bi1ⁱ—Li1—Li2	69.97 (5)	Bi1^ix—Li2—Bi1^x	91.037 (18)
Bi1ⁱⁱ—Li1—Li2	175.5 (14)	Bi1^viii—Li2—Bi1^x	88.963 (18)
Bi1ⁱⁱⁱ—Li1—Li2	69.97 (5)	Bi1—Li2—Bi1^x	91.037 (18)
Li2^iv—Li1—Li2	107.7 (7)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	69.97 (5)	Bi1^xi—Nd1—Bi1^xii	90.852 (18)
Bi1ⁱⁱ—Li1—Li2^v	69.97 (5)	Bi1^xi—Nd1—Bi1^ix	89.148 (18)
Bi1ⁱⁱⁱ—Li1—Li2^v	175.5 (14)	Bi1^xii—Nd1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	107.7 (7)	Bi1^xi—Nd1—Bi1	180.0
Li2—Li1—Li2^v	107.7 (7)	Bi1^xii—Nd1—Bi1	89.148 (18)
Bi1ⁱ—Li1—Bi1	106.7 (7)	Bi1^ix—Nd1—Bi1	90.852 (18)
Bi1ⁱⁱ—Li1—Bi1	106.7 (7)	Bi1^xi—Nd1—Bi1^xiii	90.852 (18)
Bi1ⁱⁱⁱ—Li1—Bi1	106.7 (7)	Bi1^xii—Nd1—Bi1^xiii	90.852 (18)
Li2^iv—Li1—Bi1	68.8 (7)	Bi1^ix—Nd1—Bi1^xiii	89.148 (18)
Li2—Li1—Bi1	68.8 (7)	Bi1—Nd1—Bi1^xiii	89.148 (18)
Li2^v—Li1—Bi1	68.8 (7)	Bi1^xi—Nd1—Bi1^x	89.148 (18)
Bi1ⁱ—Li1—Li1ⁱ	54.5 (3)	Bi1^xii—Nd1—Bi1^x	89.148 (18)
Bi1ⁱⁱ—Li1—Li1ⁱ	123.7 (5)	Bi1^ix—Nd1—Bi1^x	90.852 (18)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	123.7 (5)	Bi1—Nd1—Bi1^x	90.852 (18)
Li2^iv—Li1—Li1ⁱ	121.0 (17)	Bi1^xiii—Nd1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.8 (4)	Bi1^xi—Nd1—Li2	124.660 (12)
Li2^v—Li1—Li1ⁱ	53.8 (4)	Bi1^xii—Nd1—Li2	124.660 (13)
Bi1—Li1—Li1ⁱ	52.2 (10)	Bi1^ix—Nd1—Li2	55.340 (13)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	123.7 (5)	Bi1—Nd1—Li2	55.340 (13)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	123.7 (5)	Bi1^xiii—Nd1—Li2	124.660 (12)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	54.5 (3)	Bi1^x—Nd1—Li2	55.340 (12)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.8 (4)	Bi1^xi—Nd1—Li2^xiv	55.340 (12)
Li2—Li1—Li1ⁱⁱⁱ	53.8 (4)	Bi1^xii—Nd1—Li2^xiv	55.340 (13)
Li2^v—Li1—Li1ⁱⁱⁱ	121.0 (17)	Bi1^ix—Nd1—Li2^xiv	124.660 (13)
Bi1—Li1—Li1ⁱⁱⁱ	52.2 (10)	Bi1—Nd1—Li2^xiv	124.660 (13)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	86.4 (15)	Bi1^xiii—Nd1—Li2^xiv	55.340 (12)
Bi1ⁱ—Li1—Li1ⁱⁱ	123.7 (5)	Bi1^x—Nd1—Li2^xiv	124.660 (12)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	54.5 (3)	Li2—Nd1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	123.7 (5)	Bi1^xi—Nd1—Li1^xv	46.17 (7)
Li2^iv—Li1—Li1ⁱⁱ	53.8 (4)	Bi1^xii—Nd1—Li1^xv	100.6 (4)
Li2—Li1—Li1ⁱⁱ	121.0 (17)	Bi1^ix—Nd1—Li1^xv	79.4 (4)
Li2^v—Li1—Li1ⁱⁱ	53.8 (4)	Bi1—Nd1—Li1^xv	133.83 (6)
Bi1—Li1—Li1ⁱⁱ	52.2 (10)	Bi1^xiii—Nd1—Li1^xv	46.17 (7)
Li1ⁱ—Li1—Li1ⁱⁱ	86.4 (15)	Bi1^x—Nd1—Li1^xv	133.83 (7)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	86.4 (15)	Li2—Nd1—Li1^xv	134.8 (4)
Bi1ⁱ—Li1—Nd1^vi	57.1 (4)	Li2^xiv—Nd1—Li1^xv	45.2 (4)
Bi1ⁱⁱ—Li1—Nd1^vi	57.1 (4)	Bi1^xi—Nd1—Li1ⁱ	133.83 (7)
Bi1ⁱⁱⁱ—Li1—Nd1^vi	118.5 (11)	Bi1^xii—Nd1—Li1ⁱ	79.4 (4)
Li2^iv—Li1—Nd1^vi	125.8 (5)	Bi1^ix—Nd1—Li1ⁱ	100.6 (4)
Li2—Li1—Nd1^vi	125.8 (5)	Bi1—Nd1—Li1ⁱ	46.17 (6)
Li2^v—Li1—Nd1^vi	66.0 (3)	Bi1^xiii—Nd1—Li1ⁱ	133.83 (7)
Bi1—Li1—Nd1^vi	134.8 (4)	Bi1^x—Nd1—Li1ⁱ	46.17 (7)
Li1ⁱ—Li1—Nd1^vi	98.7 (5)	Li2—Nd1—Li1ⁱ	45.2 (4)
Li1ⁱⁱⁱ—Li1—Nd1^vi	173.0 (14)	Li2^xiv—Nd1—Li1ⁱ	134.8 (4)
Li1ⁱⁱ—Li1—Nd1^vi	98.7 (5)	Li1^xv—Nd1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Nd1^vii	118.5 (11)	Bi1^xi—Nd1—Li1^xiv	100.6 (4)
Bi1ⁱⁱ—Li1—Nd1^vii	57.1 (4)	Bi1^xii—Nd1—Li1^xiv	46.17 (7)
Bi1ⁱⁱⁱ—Li1—Nd1^vii	57.1 (4)	Bi1^ix—Nd1—Li1^xiv	133.83 (7)
Li2^iv—Li1—Nd1^vii	66.0 (3)	Bi1—Nd1—Li1^xiv	79.4 (4)
Li2—Li1—Nd1^vii	125.8 (5)	Bi1^xiii—Nd1—Li1^xiv	46.17 (7)
Li2^v—Li1—Nd1^vii	125.8 (5)	Bi1^x—Nd1—Li1^xiv	133.83 (7)
Bi1—Li1—Nd1^vii	134.8 (4)	Li2—Nd1—Li1^xiv	134.8 (4)
Li1ⁱ—Li1—Nd1^vii	173.0 (14)	Li2^xiv—Nd1—Li1^xiv	45.2 (4)
Li1ⁱⁱⁱ—Li1—Nd1^vii	98.7 (5)	Li1^xv—Nd1—Li1^xiv	75.9 (6)
Li1ⁱⁱ—Li1—Nd1^vii	98.7 (5)	Li1ⁱ—Nd1—Li1^xiv	104.1 (6)
Nd1^vi—Li1—Nd1^vii	75.9 (6)	Bi1^xi—Nd1—Li1^viii	79.4 (4)
Li1^viii—Li2—Li1ⁱ	107.7 (7)	Bi1^xii—Nd1—Li1^viii	133.83 (7)
Li1^viii—Li2—Li1^ix	72.3 (7)	Bi1^ix—Nd1—Li1^viii	46.17 (7)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1—Nd1—Li1^viii	100.6 (4)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—Nd1—Li1^viii	133.83 (7)
Li1ⁱ—Li2—Li1	72.3 (7)	Bi1^x—Nd1—Li1^viii	46.17 (7)
Li1^ix—Li2—Li1	107.7 (7)	Li2—Nd1—Li1^viii	45.2 (4)
Li1^viii—Li2—Li1ⁱⁱⁱ	107.7 (7)	Li2^xiv—Nd1—Li1^viii	134.8 (4)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	107.7 (7)	Li1^xv—Nd1—Li1^viii	104.1 (6)
Li1^ix—Li2—Li1ⁱⁱⁱ	72.3 (7)	Li1ⁱ—Nd1—Li1^viii	75.9 (6)
Li1—Li2—Li1ⁱⁱⁱ	72.3 (7)	Li1^xiv—Nd1—Li1^viii	180.0 (8)
Li1^viii—Li2—Li1^x	72.3 (7)	Li1ⁱ—Bi1—Li1ⁱⁱ	112.1 (7)
Li1ⁱ—Li2—Li1^x	72.3 (7)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	112.1 (7)
Li1^ix—Li2—Li1^x	107.7 (7)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	112.1 (7)
Li1—Li2—Li1^x	107.7 (7)	Li1ⁱ—Bi1—Li1	73.3 (7)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0 (14)	Li1ⁱⁱ—Bi1—Li1	73.3 (7)
Li1^viii—Li2—Bi1ⁱ	126.1 (3)	Li1ⁱⁱⁱ—Bi1—Li1	73.3 (7)
Li1ⁱ—Li2—Bi1ⁱ	55.7 (7)	Li1ⁱ—Bi1—Li2^v	56.1 (4)
Li1^ix—Li2—Bi1ⁱ	124.3 (7)	Li1ⁱⁱ—Bi1—Li2^v	56.1 (4)
Li1—Li2—Bi1ⁱ	53.9 (3)	Li1ⁱⁱⁱ—Bi1—Li2^v	128.8 (7)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.1 (3)	Li1—Bi1—Li2^v	55.472 (13)
Li1^x—Li2—Bi1ⁱ	53.9 (3)	Li1ⁱ—Bi1—Li2^iv	128.8 (7)
Li1^viii—Li2—Bi1^ix	53.9 (3)	Li1ⁱⁱ—Bi1—Li2^iv	56.1 (4)
Li1ⁱ—Li2—Bi1^ix	124.3 (7)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.1 (4)
Li1^ix—Li2—Bi1^ix	55.7 (7)	Li1—Bi1—Li2^iv	55.472 (13)
Li1—Li2—Bi1^ix	126.1 (3)	Li2^v—Bi1—Li2^iv	91.037 (18)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.9 (3)	Li1ⁱ—Bi1—Li2	56.1 (4)
Li1^x—Li2—Bi1^ix	126.1 (3)	Li1ⁱⁱ—Bi1—Li2	128.8 (7)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Li2	56.1 (4)
Li1^viii—Li2—Bi1^viii	55.7 (7)	Li1—Bi1—Li2	55.472 (13)
Li1ⁱ—Li2—Bi1^viii	126.1 (3)	Li2^v—Bi1—Li2	91.037 (18)
Li1^ix—Li2—Bi1^viii	53.9 (3)	Li2^iv—Bi1—Li2	91.037 (18)
Li1—Li2—Bi1^viii	124.3 (7)	Li1ⁱ—Bi1—Nd1	76.7 (5)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.1 (3)	Li1ⁱⁱ—Bi1—Nd1	162.1 (7)
Li1^x—Li2—Bi1^viii	53.9 (3)	Li1ⁱⁱⁱ—Bi1—Nd1	76.7 (5)
Bi1ⁱ—Li2—Bi1^viii	91.038 (18)	Li1—Bi1—Nd1	124.660 (13)
Bi1^ix—Li2—Bi1^viii	88.962 (18)	Li2^v—Bi1—Nd1	131.389 (6)
Li1^viii—Li2—Bi1	124.3 (7)	Li2^iv—Bi1—Nd1	131.389 (6)
Li1ⁱ—Li2—Bi1	53.9 (3)	Li2—Bi1—Nd1	69.187 (19)
Li1^ix—Li2—Bi1	126.1 (3)	Li1ⁱ—Bi1—Nd1^iv	162.1 (7)
Li1—Li2—Bi1	55.7 (7)	Li1ⁱⁱ—Bi1—Nd1^iv	76.7 (5)
Li1ⁱⁱⁱ—Li2—Bi1	53.9 (3)	Li1ⁱⁱⁱ—Bi1—Nd1^iv	76.7 (5)
Li1^x—Li2—Bi1	126.1 (3)	Li1—Bi1—Nd1^iv	124.660 (13)
Bi1ⁱ—Li2—Bi1	88.963 (18)	Li2^v—Bi1—Nd1^iv	131.389 (6)
Bi1^ix—Li2—Bi1	91.037 (18)	Li2^iv—Bi1—Nd1^iv	69.19 (2)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—Nd1^iv	131.389 (6)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.1 (3)	Nd1—Bi1—Nd1^iv	90.852 (18)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.1 (3)	Li1ⁱ—Bi1—Nd1^v	76.7 (5)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.9 (3)	Li1ⁱⁱ—Bi1—Nd1^v	76.7 (5)
Li1—Li2—Bi1ⁱⁱⁱ	53.9 (3)	Li1ⁱⁱⁱ—Bi1—Nd1^v	162.1 (7)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	55.7 (7)	Li1—Bi1—Nd1^v	124.660 (13)
Li1^x—Li2—Bi1ⁱⁱⁱ	124.3 (7)	Li2^v—Bi1—Nd1^v	69.187 (19)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	91.037 (18)	Li2^iv—Bi1—Nd1^v	131.389 (6)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	88.963 (18)	Li2—Bi1—Nd1^v	131.389 (6)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	91.037 (18)	Nd1—Bi1—Nd1^v	90.852 (18)
Bi1—Li2—Bi1ⁱⁱⁱ	88.963 (18)	Nd1^iv—Bi1—Nd1^v	90.852 (18)
Li1^viii—Li2—Bi1^x	53.9 (3)

(SmLi3Bi2) Samarium trilithium dibismuthide top

Crystal data top

SmLi₃Bi₂	D_x = 7.127 Mg m⁻³
M_r = 589.13	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1075 reflections
a = 4.6398 (5) Å	θ = 2.8–30.8°
c = 7.3624 (16) Å	µ = 74.32 mm⁻¹
V = 137.26 (4) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 237	0.07 × 0.06 × 0.04 mm

Data collection top

Bruker APEXII CCD diffractometer	192 independent reflections
Radiation source: fine-focus sealed tube	187 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
φ and ω scans	θ_max = 30.4°, θ_min = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.083, T_max = 0.160	k = −6→6
2112 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.015	w = 1/[σ²(F_o²) + (0.0139P)² + 0.7111P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.034	(Δ/σ)_max < 0.001
S = 1.17	Δρ_max = 1.11 e Å⁻³
192 reflections	Δρ_min = −1.88 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0159 (12)

Crystal data top

SmLi₃Bi₂	Z = 1
M_r = 589.13	Mo Kα radiation
Trigonal, P3m1	µ = 74.32 mm⁻¹
a = 4.6398 (5) Å	T = 200 K
c = 7.3624 (16) Å	0.07 × 0.06 × 0.04 mm
V = 137.26 (4) Å³

Data collection top

Bruker APEXII CCD diffractometer	192 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	187 reflections with I > 2σ(I)
T_min = 0.083, T_max = 0.160	R_int = 0.037
2112 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.015	9 parameters
wR(F²) = 0.034	0 restraints
S = 1.17	Δρ_max = 1.11 e Å⁻³
192 reflections	Δρ_min = −1.88 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.648 (3)	0.028 (4)*
Li2	0.0000	0.0000	0.5000	0.028 (4)*
Sm1	0.0000	0.0000	0.0000	0.00680 (18)
Bi1	0.3333	0.6667	0.24792 (5)	0.00736 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sm1	0.0071 (2)	0.0071 (2)	0.0062 (3)	0.00355 (12)	0.000	0.000
Bi1	0.00720 (18)	0.00720 (18)	0.0077 (2)	0.00360 (9)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.787 (7)	Li2—Bi1ⁱⁱⁱ	3.2589 (4)
Li1—Bi1ⁱⁱ	2.787 (7)	Li2—Bi1^x	3.2589 (4)
Li1—Bi1ⁱⁱⁱ	2.787 (7)	Sm1—Bi1^xi	3.2415 (4)
Li1—Li2^iv	2.891 (10)	Sm1—Bi1^xii	3.2415 (4)
Li1—Li2	2.891 (10)	Sm1—Bi1^ix	3.2415 (4)
Li1—Li2^v	2.891 (10)	Sm1—Bi1	3.2415 (4)
Li1—Bi1	2.94 (3)	Sm1—Bi1^xiii	3.2415 (4)
Li1—Li1ⁱ	3.45 (3)	Sm1—Bi1^x	3.2415 (4)
Li1—Li1ⁱⁱⁱ	3.45 (3)	Sm1—Li2^xiv	3.6812 (8)
Li1—Li1ⁱⁱ	3.45 (3)	Sm1—Li1^xv	3.728 (18)
Li1—Sm1^vi	3.728 (18)	Sm1—Li1ⁱ	3.728 (18)
Li1—Sm1^vii	3.728 (18)	Sm1—Li1^xiv	3.728 (18)
Li2—Li1^viii	2.891 (10)	Sm1—Li1^viii	3.728 (18)
Li2—Li1ⁱ	2.891 (10)	Bi1—Li1ⁱ	2.787 (7)
Li2—Li1^ix	2.891 (10)	Bi1—Li1ⁱⁱ	2.787 (7)
Li2—Li1ⁱⁱⁱ	2.891 (10)	Bi1—Li1ⁱⁱⁱ	2.787 (7)
Li2—Li1^x	2.891 (10)	Bi1—Sm1^iv	3.2415 (4)
Li2—Bi1ⁱ	3.2589 (4)	Bi1—Sm1^v	3.2415 (4)
Li2—Bi1^ix	3.2589 (4)	Bi1—Li2^iv	3.2589 (4)
Li2—Bi1^viii	3.2589 (4)	Bi1—Li2^v	3.2589 (4)
Li2—Bi1	3.2589 (4)

Bi1ⁱ—Li1—Bi1ⁱⁱ	112.7 (4)	Li1ⁱ—Li2—Bi1^x	53.5 (2)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	112.7 (4)	Li1^ix—Li2—Bi1^x	126.5 (2)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	112.7 (4)	Li1—Li2—Bi1^x	126.5 (2)
Bi1ⁱ—Li1—Li2^iv	173.9 (10)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.2 (5)
Bi1ⁱⁱ—Li1—Li2^iv	70.02 (5)	Li1^x—Li2—Bi1^x	56.8 (5)
Bi1ⁱⁱⁱ—Li1—Li2^iv	70.02 (5)	Bi1ⁱ—Li2—Bi1^x	89.226 (12)
Bi1ⁱ—Li1—Li2	70.02 (5)	Bi1^ix—Li2—Bi1^x	90.774 (12)
Bi1ⁱⁱ—Li1—Li2	173.9 (10)	Bi1^viii—Li2—Bi1^x	89.226 (12)
Bi1ⁱⁱⁱ—Li1—Li2	70.02 (5)	Bi1—Li2—Bi1^x	90.774 (12)
Li2^iv—Li1—Li2	106.7 (5)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	70.02 (5)	Bi1^xi—Sm1—Bi1^xii	91.398 (12)
Bi1ⁱⁱ—Li1—Li2^v	70.02 (5)	Bi1^xi—Sm1—Bi1^ix	88.602 (12)
Bi1ⁱⁱⁱ—Li1—Li2^v	173.9 (10)	Bi1^xii—Sm1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.7 (5)	Bi1^xi—Sm1—Bi1	180.0
Li2—Li1—Li2^v	106.7 (5)	Bi1^xii—Sm1—Bi1	88.602 (12)
Bi1ⁱ—Li1—Bi1	106.0 (5)	Bi1^ix—Sm1—Bi1	91.398 (12)
Bi1ⁱⁱ—Li1—Bi1	106.0 (5)	Bi1^xi—Sm1—Bi1^xiii	91.398 (12)
Bi1ⁱⁱⁱ—Li1—Bi1	106.0 (5)	Bi1^xii—Sm1—Bi1^xiii	91.398 (12)
Li2^iv—Li1—Bi1	67.9 (5)	Bi1^ix—Sm1—Bi1^xiii	88.602 (12)
Li2—Li1—Bi1	67.9 (5)	Bi1—Sm1—Bi1^xiii	88.602 (12)
Li2^v—Li1—Bi1	67.9 (5)	Bi1^xi—Sm1—Bi1^x	88.602 (12)
Bi1ⁱ—Li1—Li1ⁱ	55.08 (15)	Bi1^xii—Sm1—Bi1^x	88.602 (12)
Bi1ⁱⁱ—Li1—Li1ⁱ	123.1 (4)	Bi1^ix—Sm1—Bi1^x	91.398 (12)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	123.1 (4)	Bi1—Sm1—Bi1^x	91.398 (12)
Li2^iv—Li1—Li1ⁱ	118.8 (11)	Bi1^xiii—Sm1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.4 (3)	Bi1^xi—Sm1—Li2	124.270 (9)
Li2^v—Li1—Li1ⁱ	53.4 (3)	Bi1^xii—Sm1—Li2	124.270 (9)
Bi1—Li1—Li1ⁱ	50.9 (7)	Bi1^ix—Sm1—Li2	55.730 (9)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	123.1 (4)	Bi1—Sm1—Li2	55.730 (9)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	123.1 (4)	Bi1^xiii—Sm1—Li2	124.269 (9)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	55.08 (16)	Bi1^x—Sm1—Li2	55.731 (9)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.4 (3)	Bi1^xi—Sm1—Li2^xiv	55.730 (8)
Li2—Li1—Li1ⁱⁱⁱ	53.4 (3)	Bi1^xii—Sm1—Li2^xiv	55.730 (9)
Li2^v—Li1—Li1ⁱⁱⁱ	118.8 (11)	Bi1^ix—Sm1—Li2^xiv	124.270 (9)
Bi1—Li1—Li1ⁱⁱⁱ	50.9 (7)	Bi1—Sm1—Li2^xiv	124.270 (9)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	84.5 (10)	Bi1^xiii—Sm1—Li2^xiv	55.731 (9)
Bi1ⁱ—Li1—Li1ⁱⁱ	123.1 (4)	Bi1^x—Sm1—Li2^xiv	124.269 (9)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	55.08 (15)	Li2—Sm1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	123.1 (4)	Bi1^xi—Sm1—Li1^xv	46.49 (5)
Li2^iv—Li1—Li1ⁱⁱ	53.4 (3)	Bi1^xii—Sm1—Li1^xv	101.7 (3)
Li2—Li1—Li1ⁱⁱ	118.8 (11)	Bi1^ix—Sm1—Li1^xv	78.3 (3)
Li2^v—Li1—Li1ⁱⁱ	53.4 (3)	Bi1—Sm1—Li1^xv	133.51 (5)
Bi1—Li1—Li1ⁱⁱ	50.9 (7)	Bi1^xiii—Sm1—Li1^xv	46.49 (5)
Li1ⁱ—Li1—Li1ⁱⁱ	84.5 (10)	Bi1^x—Sm1—Li1^xv	133.51 (5)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	84.5 (10)	Li2—Sm1—Li1^xv	134.1 (3)
Bi1ⁱ—Li1—Sm1^vi	57.5 (3)	Li2^xiv—Sm1—Li1^xv	45.9 (3)
Bi1ⁱⁱ—Li1—Sm1^vi	57.5 (3)	Bi1^xi—Sm1—Li1ⁱ	133.51 (5)
Bi1ⁱⁱⁱ—Li1—Sm1^vi	119.9 (8)	Bi1^xii—Sm1—Li1ⁱ	78.3 (3)
Li2^iv—Li1—Sm1^vi	126.5 (3)	Bi1^ix—Sm1—Li1ⁱ	101.7 (3)
Li2—Li1—Sm1^vi	126.5 (3)	Bi1—Sm1—Li1ⁱ	46.49 (5)
Li2^v—Li1—Sm1^vi	66.18 (19)	Bi1^xiii—Sm1—Li1ⁱ	133.51 (5)
Bi1—Li1—Sm1^vi	134.1 (3)	Bi1^x—Sm1—Li1ⁱ	46.49 (5)
Li1ⁱ—Li1—Sm1^vi	99.2 (3)	Li2—Sm1—Li1ⁱ	45.9 (3)
Li1ⁱⁱⁱ—Li1—Sm1^vi	175.0 (9)	Li2^xiv—Sm1—Li1ⁱ	134.1 (3)
Li1ⁱⁱ—Li1—Sm1^vi	99.2 (3)	Li1^xv—Sm1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Sm1^vii	119.9 (8)	Bi1^xi—Sm1—Li1^xiv	101.7 (3)
Bi1ⁱⁱ—Li1—Sm1^vii	57.5 (3)	Bi1^xii—Sm1—Li1^xiv	46.49 (5)
Bi1ⁱⁱⁱ—Li1—Sm1^vii	57.5 (3)	Bi1^ix—Sm1—Li1^xiv	133.51 (5)
Li2^iv—Li1—Sm1^vii	66.18 (19)	Bi1—Sm1—Li1^xiv	78.3 (3)
Li2—Li1—Sm1^vii	126.5 (3)	Bi1^xiii—Sm1—Li1^xiv	46.49 (5)
Li2^v—Li1—Sm1^vii	126.5 (3)	Bi1^x—Sm1—Li1^xiv	133.51 (5)
Bi1—Li1—Sm1^vii	134.1 (3)	Li2—Sm1—Li1^xiv	134.1 (3)
Li1ⁱ—Li1—Sm1^vii	175.0 (9)	Li2^xiv—Sm1—Li1^xiv	45.9 (3)
Li1ⁱⁱⁱ—Li1—Sm1^vii	99.2 (3)	Li1^xv—Sm1—Li1^xiv	77.0 (4)
Li1ⁱⁱ—Li1—Sm1^vii	99.2 (3)	Li1ⁱ—Sm1—Li1^xiv	103.0 (4)
Sm1^vi—Li1—Sm1^vii	77.0 (4)	Bi1^xi—Sm1—Li1^viii	78.3 (3)
Li1^viii—Li2—Li1ⁱ	106.7 (5)	Bi1^xii—Sm1—Li1^viii	133.51 (5)
Li1^viii—Li2—Li1^ix	73.3 (5)	Bi1^ix—Sm1—Li1^viii	46.49 (5)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1—Sm1—Li1^viii	101.7 (3)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xiii—Sm1—Li1^viii	133.51 (5)
Li1ⁱ—Li2—Li1	73.3 (5)	Bi1^x—Sm1—Li1^viii	46.49 (5)
Li1^ix—Li2—Li1	106.7 (5)	Li2—Sm1—Li1^viii	45.9 (3)
Li1^viii—Li2—Li1ⁱⁱⁱ	106.7 (5)	Li2^xiv—Sm1—Li1^viii	134.1 (3)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	106.7 (5)	Li1^xv—Sm1—Li1^viii	103.0 (4)
Li1^ix—Li2—Li1ⁱⁱⁱ	73.3 (5)	Li1ⁱ—Sm1—Li1^viii	77.0 (4)
Li1—Li2—Li1ⁱⁱⁱ	73.3 (5)	Li1^xiv—Sm1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.3 (5)	Li1ⁱ—Bi1—Li1ⁱⁱ	112.7 (4)
Li1ⁱ—Li2—Li1^x	73.3 (5)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	112.7 (4)
Li1^ix—Li2—Li1^x	106.7 (5)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	112.7 (4)
Li1—Li2—Li1^x	106.7 (5)	Li1ⁱ—Bi1—Li1	74.0 (5)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0	Li1ⁱⁱ—Bi1—Li1	74.0 (5)
Li1^viii—Li2—Bi1ⁱ	126.5 (2)	Li1ⁱⁱⁱ—Bi1—Li1	74.0 (5)
Li1ⁱ—Li2—Bi1ⁱ	56.8 (5)	Li1ⁱ—Bi1—Sm1	76.0 (3)
Li1^ix—Li2—Bi1ⁱ	123.2 (5)	Li1ⁱⁱ—Bi1—Sm1	161.7 (5)
Li1—Li2—Bi1ⁱ	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Sm1	76.0 (3)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.5 (2)	Li1—Bi1—Sm1	124.270 (9)
Li1^x—Li2—Bi1ⁱ	53.5 (2)	Li1ⁱ—Bi1—Sm1^iv	161.7 (5)
Li1^viii—Li2—Bi1^ix	53.5 (2)	Li1ⁱⁱ—Bi1—Sm1^iv	76.0 (3)
Li1ⁱ—Li2—Bi1^ix	123.2 (5)	Li1ⁱⁱⁱ—Bi1—Sm1^iv	76.0 (3)
Li1^ix—Li2—Bi1^ix	56.8 (5)	Li1—Bi1—Sm1^iv	124.270 (9)
Li1—Li2—Bi1^ix	126.5 (2)	Sm1—Bi1—Sm1^iv	91.398 (12)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.5 (2)	Li1ⁱ—Bi1—Sm1^v	76.0 (3)
Li1^x—Li2—Bi1^ix	126.5 (2)	Li1ⁱⁱ—Bi1—Sm1^v	76.0 (3)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Sm1^v	161.7 (5)
Li1^viii—Li2—Bi1^viii	56.8 (5)	Li1—Bi1—Sm1^v	124.270 (9)
Li1ⁱ—Li2—Bi1^viii	126.5 (2)	Sm1—Bi1—Sm1^v	91.398 (12)
Li1^ix—Li2—Bi1^viii	53.5 (2)	Sm1^iv—Bi1—Sm1^v	91.398 (12)
Li1—Li2—Bi1^viii	123.2 (5)	Li1ⁱ—Bi1—Li2^iv	129.3 (5)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.5 (2)	Li1ⁱⁱ—Bi1—Li2^iv	56.5 (3)
Li1^x—Li2—Bi1^viii	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.5 (3)
Bi1ⁱ—Li2—Bi1^viii	90.774 (12)	Li1—Bi1—Li2^iv	55.285 (9)
Bi1^ix—Li2—Bi1^viii	89.226 (12)	Sm1—Bi1—Li2^iv	131.325 (4)
Li1^viii—Li2—Bi1	123.2 (5)	Sm1^iv—Bi1—Li2^iv	68.985 (12)
Li1ⁱ—Li2—Bi1	53.5 (2)	Sm1^v—Bi1—Li2^iv	131.325 (4)
Li1^ix—Li2—Bi1	126.5 (2)	Li1ⁱ—Bi1—Li2^v	56.5 (3)
Li1—Li2—Bi1	56.8 (5)	Li1ⁱⁱ—Bi1—Li2^v	56.5 (3)
Li1ⁱⁱⁱ—Li2—Bi1	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2^v	129.3 (5)
Li1^x—Li2—Bi1	126.5 (2)	Li1—Bi1—Li2^v	55.285 (9)
Bi1ⁱ—Li2—Bi1	89.226 (12)	Sm1—Bi1—Li2^v	131.325 (4)
Bi1^ix—Li2—Bi1	90.774 (12)	Sm1^iv—Bi1—Li2^v	131.325 (4)
Bi1^viii—Li2—Bi1	180.0	Sm1^v—Bi1—Li2^v	68.985 (13)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.5 (2)	Li2^iv—Bi1—Li2^v	90.774 (12)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.5 (2)	Li1ⁱ—Bi1—Li2	56.5 (3)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.5 (2)	Li1ⁱⁱ—Bi1—Li2	129.3 (5)
Li1—Li2—Bi1ⁱⁱⁱ	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2	56.5 (3)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	56.8 (5)	Li1—Bi1—Li2	55.285 (9)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.2 (5)	Sm1—Bi1—Li2	68.985 (13)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	90.774 (12)	Sm1^iv—Bi1—Li2	131.325 (4)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	89.226 (12)	Sm1^v—Bi1—Li2	131.325 (4)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	90.774 (12)	Li2^iv—Bi1—Li2	90.774 (12)
Bi1—Li2—Bi1ⁱⁱⁱ	89.226 (12)	Li2^v—Bi1—Li2	90.774 (12)
Li1^viii—Li2—Bi1^x	53.5 (2)

(GdLi3Bi2) Gadolinium trilithium dibismuthide top

Crystal data top

GdLi₃Bi₂	D_x = 7.310 Mg m⁻³
M_r = 596.03	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 547 reflections
a = 4.6188 (7) Å	θ = 2.8–24.7°
c = 7.328 (2) Å	µ = 76.75 mm⁻¹
V = 135.39 (5) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 239	0.02 × 0.02 × 0.02 mm

Data collection top

Bruker APEXII CCD diffractometer	192 independent reflections
Radiation source: fine-focus sealed tube	177 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.051
φ and ω scans	θ_max = 30.6°, θ_min = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.283, T_max = 0.373	k = −6→6
2067 measured reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.023	w = 1/[σ²(F_o²) + (0.0225P)² + 0.9138P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.048	(Δ/σ)_max < 0.001
S = 1.08	Δρ_max = 2.57 e Å⁻³
192 reflections	Δρ_min = −1.45 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0016 (10)

Crystal data top

GdLi₃Bi₂	Z = 1
M_r = 596.03	Mo Kα radiation
Trigonal, P3m1	µ = 76.75 mm⁻¹
a = 4.6188 (7) Å	T = 200 K
c = 7.328 (2) Å	0.02 × 0.02 × 0.02 mm
V = 135.39 (5) Å³

Data collection top

Bruker APEXII CCD diffractometer	192 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	177 reflections with I > 2σ(I)
T_min = 0.283, T_max = 0.373	R_int = 0.051
2067 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.023	9 parameters
wR(F²) = 0.048	0 restraints
S = 1.08	Δρ_max = 2.57 e Å⁻³
192 reflections	Δρ_min = −1.45 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.643 (5)	0.033 (7)*
Li2	0.0000	0.0000	0.5000	0.033 (7)*
Gd1	0.0000	0.0000	0.0000	0.0099 (3)
Bi1	0.3333	0.6667	0.24612 (8)	0.0109 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Gd1	0.0102 (3)	0.0102 (3)	0.0092 (5)	0.00512 (17)	0.000	0.000
Bi1	0.0105 (3)	0.0105 (3)	0.0118 (3)	0.00525 (13)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.788 (11)	Li2—Bi1ⁱⁱⁱ	3.2515 (6)
Li1—Bi1ⁱⁱ	2.788 (11)	Li2—Bi1^x	3.2515 (6)
Li1—Bi1ⁱⁱⁱ	2.788 (11)	Gd1—Bi1^xi	3.2193 (5)
Li1—Li2^iv	2.865 (14)	Gd1—Bi1^xii	3.2193 (6)
Li1—Li2	2.865 (14)	Gd1—Bi1^ix	3.2193 (6)
Li1—Li2^v	2.865 (14)	Gd1—Bi1	3.2193 (6)
Li1—Bi1	2.91 (4)	Gd1—Bi1^xiii	3.2193 (6)
Li1—Li1ⁱ	3.39 (5)	Gd1—Bi1^x	3.2193 (6)
Li1—Li1ⁱⁱⁱ	3.39 (5)	Gd1—Li2^xiv	3.6640 (10)
Li1—Li1ⁱⁱ	3.39 (5)	Gd1—Li1^xv	3.74 (3)
Li1—Gd1^vi	3.74 (3)	Gd1—Li1ⁱ	3.74 (3)
Li1—Gd1^vii	3.74 (3)	Gd1—Li1^xiv	3.74 (3)
Li2—Li1^viii	2.865 (14)	Gd1—Li1^viii	3.74 (3)
Li2—Li1ⁱ	2.865 (14)	Bi1—Li1ⁱ	2.788 (11)
Li2—Li1^ix	2.865 (14)	Bi1—Li1ⁱⁱ	2.788 (11)
Li2—Li1ⁱⁱⁱ	2.865 (14)	Bi1—Li1ⁱⁱⁱ	2.788 (11)
Li2—Li1^x	2.865 (14)	Bi1—Gd1^iv	3.2193 (6)
Li2—Bi1ⁱ	3.2515 (6)	Bi1—Gd1^v	3.2193 (6)
Li2—Bi1^ix	3.2515 (6)	Bi1—Li2^iv	3.2515 (6)
Li2—Bi1^viii	3.2515 (6)	Bi1—Li2^v	3.2515 (6)
Li2—Bi1	3.2515 (6)

Bi1ⁱ—Li1—Bi1ⁱⁱ	111.9 (7)	Li1ⁱ—Li2—Bi1^x	53.8 (3)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	111.9 (7)	Li1^ix—Li2—Bi1^x	126.2 (3)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	111.9 (7)	Li1—Li2—Bi1^x	126.2 (3)
Bi1ⁱ—Li1—Li2^iv	175.5 (15)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.6 (7)
Bi1ⁱⁱ—Li1—Li2^iv	70.21 (5)	Li1^x—Li2—Bi1^x	56.4 (7)
Bi1ⁱⁱⁱ—Li1—Li2^iv	70.21 (5)	Bi1ⁱ—Li2—Bi1^x	89.489 (17)
Bi1ⁱ—Li1—Li2	70.21 (5)	Bi1^ix—Li2—Bi1^x	90.511 (17)
Bi1ⁱⁱ—Li1—Li2	175.5 (15)	Bi1^viii—Li2—Bi1^x	89.489 (17)
Bi1ⁱⁱⁱ—Li1—Li2	70.21 (5)	Bi1—Li2—Bi1^x	90.511 (17)
Li2^iv—Li1—Li2	107.4 (8)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	70.21 (5)	Bi1^xi—Gd1—Bi1^xii	91.674 (17)
Bi1ⁱⁱ—Li1—Li2^v	70.21 (5)	Bi1^xi—Gd1—Bi1^ix	88.326 (17)
Bi1ⁱⁱⁱ—Li1—Li2^v	175.5 (15)	Bi1^xii—Gd1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	107.4 (8)	Bi1^xi—Gd1—Bi1	180.0
Li2—Li1—Li2^v	107.4 (8)	Bi1^xii—Gd1—Bi1	88.326 (17)
Bi1ⁱ—Li1—Bi1	107.0 (7)	Bi1^ix—Gd1—Bi1	91.674 (17)
Bi1ⁱⁱ—Li1—Bi1	107.0 (7)	Bi1^xi—Gd1—Bi1^xiii	91.674 (17)
Bi1ⁱⁱⁱ—Li1—Bi1	107.0 (7)	Bi1^xii—Gd1—Bi1^xiii	91.674 (17)
Li2^iv—Li1—Bi1	68.6 (7)	Bi1^ix—Gd1—Bi1^xiii	88.326 (17)
Li2—Li1—Bi1	68.6 (7)	Bi1—Gd1—Bi1^xiii	88.326 (17)
Li2^v—Li1—Bi1	68.6 (7)	Bi1^xi—Gd1—Bi1^x	88.326 (17)
Bi1ⁱ—Li1—Li1ⁱ	55.1 (3)	Bi1^xii—Gd1—Bi1^x	88.326 (17)
Bi1ⁱⁱ—Li1—Li1ⁱ	123.8 (5)	Bi1^ix—Gd1—Bi1^x	91.674 (17)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	123.8 (5)	Bi1—Gd1—Bi1^x	91.674 (17)
Li2^iv—Li1—Li1ⁱ	120.4 (17)	Bi1^xiii—Gd1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.7 (4)	Bi1^xi—Gd1—Li2	124.072 (12)
Li2^v—Li1—Li1ⁱ	53.7 (4)	Bi1^xii—Gd1—Li2	124.072 (12)
Bi1—Li1—Li1ⁱ	51.8 (10)	Bi1^ix—Gd1—Li2	55.928 (12)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	123.8 (5)	Bi1—Gd1—Li2	55.928 (12)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	123.8 (5)	Bi1^xiii—Gd1—Li2	124.071 (12)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	55.1 (3)	Bi1^x—Gd1—Li2	55.929 (12)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.7 (4)	Bi1^xi—Gd1—Li2^xiv	55.928 (12)
Li2—Li1—Li1ⁱⁱⁱ	53.7 (4)	Bi1^xii—Gd1—Li2^xiv	55.928 (12)
Li2^v—Li1—Li1ⁱⁱⁱ	120.4 (17)	Bi1^ix—Gd1—Li2^xiv	124.072 (12)
Bi1—Li1—Li1ⁱⁱⁱ	51.8 (10)	Bi1—Gd1—Li2^xiv	124.072 (12)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	85.8 (15)	Bi1^xiii—Gd1—Li2^xiv	55.929 (12)
Bi1ⁱ—Li1—Li1ⁱⁱ	123.8 (5)	Bi1^x—Gd1—Li2^xiv	124.071 (12)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	55.1 (3)	Li2—Gd1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	123.8 (5)	Bi1^xi—Gd1—Li1^xv	46.53 (6)
Li2^iv—Li1—Li1ⁱⁱ	53.7 (4)	Bi1^xii—Gd1—Li1^xv	101.5 (4)
Li2—Li1—Li1ⁱⁱ	120.4 (17)	Bi1^ix—Gd1—Li1^xv	78.5 (4)
Li2^v—Li1—Li1ⁱⁱ	53.7 (4)	Bi1—Gd1—Li1^xv	133.47 (6)
Bi1—Li1—Li1ⁱⁱ	51.8 (10)	Bi1^xiii—Gd1—Li1^xv	46.53 (6)
Li1ⁱ—Li1—Li1ⁱⁱ	85.8 (15)	Bi1^x—Gd1—Li1^xv	133.47 (6)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	85.8 (15)	Li2—Gd1—Li1^xv	134.5 (4)
Bi1ⁱ—Li1—Gd1^vi	56.9 (4)	Li2^xiv—Gd1—Li1^xv	45.5 (4)
Bi1ⁱⁱ—Li1—Gd1^vi	56.9 (4)	Bi1^xi—Gd1—Li1ⁱ	133.47 (6)
Bi1ⁱⁱⁱ—Li1—Gd1^vi	118.6 (12)	Bi1^xii—Gd1—Li1ⁱ	78.5 (4)
Li2^iv—Li1—Gd1^vi	126.0 (5)	Bi1^ix—Gd1—Li1ⁱ	101.5 (4)
Li2—Li1—Gd1^vi	126.0 (5)	Bi1—Gd1—Li1ⁱ	46.53 (6)
Li2^v—Li1—Gd1^vi	65.9 (3)	Bi1^xiii—Gd1—Li1ⁱ	133.47 (6)
Bi1—Li1—Gd1^vi	134.5 (4)	Bi1^x—Gd1—Li1ⁱ	46.53 (6)
Li1ⁱ—Li1—Gd1^vi	98.7 (5)	Li2—Gd1—Li1ⁱ	45.5 (4)
Li1ⁱⁱⁱ—Li1—Gd1^vi	173.7 (14)	Li2^xiv—Gd1—Li1ⁱ	134.5 (4)
Li1ⁱⁱ—Li1—Gd1^vi	98.7 (5)	Li1^xv—Gd1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Gd1^vii	118.6 (12)	Bi1^xi—Gd1—Li1^xiv	101.5 (4)
Bi1ⁱⁱ—Li1—Gd1^vii	56.9 (4)	Bi1^xii—Gd1—Li1^xiv	46.53 (6)
Bi1ⁱⁱⁱ—Li1—Gd1^vii	56.9 (4)	Bi1^ix—Gd1—Li1^xiv	133.47 (6)
Li2^iv—Li1—Gd1^vii	65.9 (3)	Bi1—Gd1—Li1^xiv	78.5 (4)
Li2—Li1—Gd1^vii	126.0 (5)	Bi1^xiii—Gd1—Li1^xiv	46.53 (6)
Li2^v—Li1—Gd1^vii	126.0 (5)	Bi1^x—Gd1—Li1^xiv	133.47 (6)
Bi1—Li1—Gd1^vii	134.5 (4)	Li2—Gd1—Li1^xiv	134.5 (4)
Li1ⁱ—Li1—Gd1^vii	173.7 (14)	Li2^xiv—Gd1—Li1^xiv	45.5 (4)
Li1ⁱⁱⁱ—Li1—Gd1^vii	98.7 (5)	Li1^xv—Gd1—Li1^xiv	76.4 (6)
Li1ⁱⁱ—Li1—Gd1^vii	98.7 (5)	Li1ⁱ—Gd1—Li1^xiv	103.6 (6)
Gd1^vi—Li1—Gd1^vii	76.4 (6)	Bi1^xi—Gd1—Li1^viii	78.5 (4)
Li1^viii—Li2—Li1ⁱ	107.4 (8)	Bi1^xii—Gd1—Li1^viii	133.47 (6)
Li1^viii—Li2—Li1^ix	72.6 (8)	Bi1^ix—Gd1—Li1^viii	46.53 (6)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1—Gd1—Li1^viii	101.5 (4)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xiii—Gd1—Li1^viii	133.47 (6)
Li1ⁱ—Li2—Li1	72.6 (8)	Bi1^x—Gd1—Li1^viii	46.53 (6)
Li1^ix—Li2—Li1	107.4 (8)	Li2—Gd1—Li1^viii	45.5 (4)
Li1^viii—Li2—Li1ⁱⁱⁱ	107.4 (8)	Li2^xiv—Gd1—Li1^viii	134.5 (4)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	107.4 (8)	Li1^xv—Gd1—Li1^viii	103.6 (6)
Li1^ix—Li2—Li1ⁱⁱⁱ	72.6 (8)	Li1ⁱ—Gd1—Li1^viii	76.4 (6)
Li1—Li2—Li1ⁱⁱⁱ	72.6 (8)	Li1^xiv—Gd1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	72.6 (8)	Li1ⁱ—Bi1—Li1ⁱⁱ	111.9 (7)
Li1ⁱ—Li2—Li1^x	72.6 (8)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	111.9 (7)
Li1^ix—Li2—Li1^x	107.4 (8)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	111.9 (7)
Li1—Li2—Li1^x	107.4 (8)	Li1ⁱ—Bi1—Li1	73.1 (7)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0 (14)	Li1ⁱⁱ—Bi1—Li1	73.1 (7)
Li1^viii—Li2—Bi1ⁱ	126.2 (3)	Li1ⁱⁱⁱ—Bi1—Li1	73.1 (8)
Li1ⁱ—Li2—Bi1ⁱ	56.4 (7)	Li1ⁱ—Bi1—Gd1^iv	162.9 (7)
Li1^ix—Li2—Bi1ⁱ	123.6 (7)	Li1ⁱⁱ—Bi1—Gd1^iv	76.5 (5)
Li1—Li2—Bi1ⁱ	53.8 (3)	Li1ⁱⁱⁱ—Bi1—Gd1^iv	76.5 (5)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.2 (3)	Li1—Bi1—Gd1^iv	124.072 (12)
Li1^x—Li2—Bi1ⁱ	53.8 (3)	Li1ⁱ—Bi1—Gd1	76.5 (5)
Li1^viii—Li2—Bi1^ix	53.8 (3)	Li1ⁱⁱ—Bi1—Gd1	162.9 (7)
Li1ⁱ—Li2—Bi1^ix	123.6 (7)	Li1ⁱⁱⁱ—Bi1—Gd1	76.5 (5)
Li1^ix—Li2—Bi1^ix	56.4 (7)	Li1—Bi1—Gd1	124.072 (12)
Li1—Li2—Bi1^ix	126.2 (3)	Gd1^iv—Bi1—Gd1	91.674 (17)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.8 (3)	Li1ⁱ—Bi1—Gd1^v	76.5 (5)
Li1^x—Li2—Bi1^ix	126.2 (3)	Li1ⁱⁱ—Bi1—Gd1^v	76.5 (5)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Gd1^v	162.9 (7)
Li1^viii—Li2—Bi1^viii	56.4 (7)	Li1—Bi1—Gd1^v	124.072 (13)
Li1ⁱ—Li2—Bi1^viii	126.2 (3)	Gd1^iv—Bi1—Gd1^v	91.674 (17)
Li1^ix—Li2—Bi1^viii	53.8 (3)	Gd1—Bi1—Gd1^v	91.674 (17)
Li1—Li2—Bi1^viii	123.6 (7)	Li1ⁱ—Bi1—Li2^iv	128.1 (7)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.2 (3)	Li1ⁱⁱ—Bi1—Li2^iv	56.0 (4)
Li1^x—Li2—Bi1^viii	53.8 (3)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.0 (4)
Bi1ⁱ—Li2—Bi1^viii	90.511 (17)	Li1—Bi1—Li2^iv	55.098 (12)
Bi1^ix—Li2—Bi1^viii	89.489 (17)	Gd1^iv—Bi1—Li2^iv	68.974 (17)
Li1^viii—Li2—Bi1	123.6 (7)	Gd1—Bi1—Li2^iv	131.317 (5)
Li1ⁱ—Li2—Bi1	53.8 (3)	Gd1^v—Bi1—Li2^iv	131.317 (5)
Li1^ix—Li2—Bi1	126.2 (3)	Li1ⁱ—Bi1—Li2^v	56.0 (4)
Li1—Li2—Bi1	56.4 (7)	Li1ⁱⁱ—Bi1—Li2^v	56.0 (4)
Li1ⁱⁱⁱ—Li2—Bi1	53.8 (3)	Li1ⁱⁱⁱ—Bi1—Li2^v	128.1 (7)
Li1^x—Li2—Bi1	126.2 (3)	Li1—Bi1—Li2^v	55.098 (12)
Bi1ⁱ—Li2—Bi1	89.489 (17)	Gd1^iv—Bi1—Li2^v	131.317 (5)
Bi1^ix—Li2—Bi1	90.511 (17)	Gd1—Bi1—Li2^v	131.317 (5)
Bi1^viii—Li2—Bi1	180.0	Gd1^v—Bi1—Li2^v	68.974 (17)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.2 (3)	Li2^iv—Bi1—Li2^v	90.511 (17)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.2 (3)	Li1ⁱ—Bi1—Li2	56.0 (4)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.8 (3)	Li1ⁱⁱ—Bi1—Li2	128.1 (7)
Li1—Li2—Bi1ⁱⁱⁱ	53.8 (3)	Li1ⁱⁱⁱ—Bi1—Li2	56.0 (4)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	56.4 (7)	Li1—Bi1—Li2	55.098 (12)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.6 (7)	Gd1^iv—Bi1—Li2	131.317 (5)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	90.511 (17)	Gd1—Bi1—Li2	68.974 (17)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	89.489 (17)	Gd1^v—Bi1—Li2	131.317 (5)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	90.511 (17)	Li2^iv—Bi1—Li2	90.511 (17)
Bi1—Li2—Bi1ⁱⁱⁱ	89.489 (17)	Li2^v—Bi1—Li2	90.511 (17)
Li1^viii—Li2—Bi1^x	53.8 (3)

(TbLi3Bi2) Terbium trilithium dibismuthide top

Crystal data top

TbLi₃Bi₂	D_x = 7.358 Mg m⁻³
M_r = 597.70	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1076 reflections
a = 4.6165 (9) Å	θ = 2.8–30.1°
c = 7.3087 (14) Å	µ = 77.84 mm⁻¹
V = 134.90 (5) Å³	T = 200 K
Z = 1	Irregular, silver
F(000) = 240	0.06 × 0.05 × 0.05 mm

Data collection top

Bruker APEXII CCD diffractometer	185 independent reflections
Radiation source: fine-focus sealed tube	183 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
φ and ω scans	θ_max = 30.3°, θ_min = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
T_min = 0.088, T_max = 0.124	k = −6→6
2012 measured reflections	l = −9→9

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.018	w = 1/[σ²(F_o²) + (0.0188P)² + 0.6736P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.039	(Δ/σ)_max < 0.001
S = 1.17	Δρ_max = 1.17 e Å⁻³
185 reflections	Δρ_min = −3.33 e Å⁻³
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0260 (17)

Crystal data top

TbLi₃Bi₂	Z = 1
M_r = 597.70	Mo Kα radiation
Trigonal, P3m1	µ = 77.84 mm⁻¹
a = 4.6165 (9) Å	T = 200 K
c = 7.3087 (14) Å	0.06 × 0.05 × 0.05 mm
V = 134.90 (5) Å³

Data collection top

Bruker APEXII CCD diffractometer	185 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	183 reflections with I > 2σ(I)
T_min = 0.088, T_max = 0.124	R_int = 0.037
2012 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.018	9 parameters
wR(F²) = 0.039	0 restraints
S = 1.17	Δρ_max = 1.17 e Å⁻³
185 reflections	Δρ_min = −3.33 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Li1	0.3333	0.6667	0.647 (3)	0.017 (4)*
Li2	0.0000	0.0000	0.5000	0.017 (4)*
Tb1	0.0000	0.0000	0.0000	0.0068 (2)
Bi1	0.3333	0.6667	0.24492 (6)	0.0072 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tb1	0.0074 (3)	0.0074 (3)	0.0058 (4)	0.00368 (13)	0.000	0.000
Bi1	0.0072 (2)	0.0072 (2)	0.0073 (3)	0.00359 (11)	0.000	0.000

Geometric parameters (Å, º) top

Li1—Bi1ⁱ	2.779 (7)	Li2—Bi1ⁱⁱⁱ	3.2527 (5)
Li1—Bi1ⁱⁱ	2.779 (7)	Li2—Bi1^x	3.2527 (5)
Li1—Bi1ⁱⁱⁱ	2.779 (7)	Tb1—Bi1^xi	3.2106 (5)
Li1—Li2^iv	2.874 (9)	Tb1—Bi1^xii	3.2106 (5)
Li1—Li2	2.874 (9)	Tb1—Bi1^ix	3.2106 (5)
Li1—Li2^v	2.874 (9)	Tb1—Bi1	3.2106 (5)
Li1—Bi1	2.94 (2)	Tb1—Bi1^xiii	3.2107 (5)
Li1—Li1ⁱ	3.43 (3)	Tb1—Bi1^x	3.2107 (5)
Li1—Li1ⁱⁱⁱ	3.43 (3)	Tb1—Li2^xiv	3.6544 (7)
Li1—Li1ⁱⁱ	3.43 (3)	Tb1—Li1^xv	3.708 (17)
Li1—Tb1^vi	3.708 (17)	Tb1—Li1ⁱ	3.708 (17)
Li1—Tb1^vii	3.708 (17)	Tb1—Li1^xiv	3.708 (17)
Li2—Li1^viii	2.874 (9)	Tb1—Li1^viii	3.708 (17)
Li2—Li1ⁱ	2.874 (9)	Bi1—Li1ⁱ	2.779 (7)
Li2—Li1^ix	2.874 (9)	Bi1—Li1ⁱⁱ	2.779 (7)
Li2—Li1ⁱⁱⁱ	2.874 (9)	Bi1—Li1ⁱⁱⁱ	2.779 (7)
Li2—Li1^x	2.874 (9)	Bi1—Tb1^iv	3.2106 (5)
Li2—Bi1ⁱ	3.2526 (5)	Bi1—Tb1^v	3.2106 (5)
Li2—Bi1^ix	3.2526 (5)	Bi1—Li2^v	3.2526 (5)
Li2—Bi1^viii	3.2526 (5)	Bi1—Li2^iv	3.2526 (5)
Li2—Bi1	3.2526 (5)

Bi1ⁱ—Li1—Bi1ⁱⁱ	112.3 (4)	Li1ⁱ—Li2—Bi1^x	53.5 (2)
Bi1ⁱ—Li1—Bi1ⁱⁱⁱ	112.3 (4)	Li1^ix—Li2—Bi1^x	126.5 (2)
Bi1ⁱⁱ—Li1—Bi1ⁱⁱⁱ	112.3 (4)	Li1—Li2—Bi1^x	126.5 (2)
Bi1ⁱ—Li1—Li2^iv	174.5 (9)	Li1ⁱⁱⁱ—Li2—Bi1^x	123.0 (4)
Bi1ⁱⁱ—Li1—Li2^iv	70.22 (4)	Li1^x—Li2—Bi1^x	57.0 (4)
Bi1ⁱⁱⁱ—Li1—Li2^iv	70.22 (4)	Bi1ⁱ—Li2—Bi1^x	89.587 (13)
Bi1ⁱ—Li1—Li2	70.22 (4)	Bi1^ix—Li2—Bi1^x	90.413 (13)
Bi1ⁱⁱ—Li1—Li2	174.5 (9)	Bi1^viii—Li2—Bi1^x	89.587 (13)
Bi1ⁱⁱⁱ—Li1—Li2	70.22 (4)	Bi1—Li2—Bi1^x	90.414 (13)
Li2^iv—Li1—Li2	106.8 (5)	Bi1ⁱⁱⁱ—Li2—Bi1^x	180.0
Bi1ⁱ—Li1—Li2^v	70.22 (4)	Bi1^xi—Tb1—Bi1^xii	91.934 (13)
Bi1ⁱⁱ—Li1—Li2^v	70.22 (4)	Bi1^xi—Tb1—Bi1^ix	88.066 (13)
Bi1ⁱⁱⁱ—Li1—Li2^v	174.5 (9)	Bi1^xii—Tb1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.8 (5)	Bi1^xi—Tb1—Bi1	180.0
Li2—Li1—Li2^v	106.8 (5)	Bi1^xii—Tb1—Bi1	88.066 (13)
Bi1ⁱ—Li1—Bi1	106.5 (5)	Bi1^ix—Tb1—Bi1	91.934 (13)
Bi1ⁱⁱ—Li1—Bi1	106.5 (5)	Bi1^xi—Tb1—Bi1^xiii	91.933 (13)
Bi1ⁱⁱⁱ—Li1—Bi1	106.5 (5)	Bi1^xii—Tb1—Bi1^xiii	91.933 (13)
Li2^iv—Li1—Bi1	68.0 (4)	Bi1^ix—Tb1—Bi1^xiii	88.067 (13)
Li2—Li1—Bi1	68.0 (4)	Bi1—Tb1—Bi1^xiii	88.066 (13)
Li2^v—Li1—Bi1	68.0 (4)	Bi1^xi—Tb1—Bi1^x	88.067 (13)
Bi1ⁱ—Li1—Li1ⁱ	55.40 (15)	Bi1^xii—Tb1—Bi1^x	88.067 (13)
Bi1ⁱⁱ—Li1—Li1ⁱ	123.4 (3)	Bi1^ix—Tb1—Bi1^x	91.933 (13)
Bi1ⁱⁱⁱ—Li1—Li1ⁱ	123.4 (3)	Bi1—Tb1—Bi1^x	91.934 (13)
Li2^iv—Li1—Li1ⁱ	119.1 (11)	Bi1^xiii—Tb1—Bi1^x	180.0
Li2—Li1—Li1ⁱ	53.4 (2)	Bi1^xi—Tb1—Li2	123.885 (10)
Li2^v—Li1—Li1ⁱ	53.4 (2)	Bi1^xii—Tb1—Li2	123.885 (9)
Bi1—Li1—Li1ⁱ	51.1 (6)	Bi1^ix—Tb1—Li2	56.115 (9)
Bi1ⁱ—Li1—Li1ⁱⁱⁱ	123.4 (3)	Bi1—Tb1—Li2	56.115 (9)
Bi1ⁱⁱ—Li1—Li1ⁱⁱⁱ	123.4 (3)	Bi1^xiii—Tb1—Li2	123.885 (10)
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱⁱ	55.40 (15)	Bi1^x—Tb1—Li2	56.115 (10)
Li2^iv—Li1—Li1ⁱⁱⁱ	53.4 (2)	Bi1^xi—Tb1—Li2^xiv	56.115 (10)
Li2—Li1—Li1ⁱⁱⁱ	53.4 (2)	Bi1^xii—Tb1—Li2^xiv	56.115 (9)
Li2^v—Li1—Li1ⁱⁱⁱ	119.1 (11)	Bi1^ix—Tb1—Li2^xiv	123.885 (9)
Bi1—Li1—Li1ⁱⁱⁱ	51.1 (6)	Bi1—Tb1—Li2^xiv	123.885 (9)
Li1ⁱ—Li1—Li1ⁱⁱⁱ	84.7 (9)	Bi1^xiii—Tb1—Li2^xiv	56.115 (10)
Bi1ⁱ—Li1—Li1ⁱⁱ	123.4 (3)	Bi1^x—Tb1—Li2^xiv	123.885 (10)
Bi1ⁱⁱ—Li1—Li1ⁱⁱ	55.40 (15)	Li2—Tb1—Li2^xiv	180.0
Bi1ⁱⁱⁱ—Li1—Li1ⁱⁱ	123.4 (3)	Bi1^xi—Tb1—Li1^xv	46.69 (4)
Li2^iv—Li1—Li1ⁱⁱ	53.4 (2)	Bi1^xii—Tb1—Li1^xv	102.1 (3)
Li2—Li1—Li1ⁱⁱ	119.1 (11)	Bi1^ix—Tb1—Li1^xv	77.9 (3)
Li2^v—Li1—Li1ⁱⁱ	53.4 (2)	Bi1—Tb1—Li1^xv	133.31 (4)
Bi1—Li1—Li1ⁱⁱ	51.1 (6)	Bi1^xiii—Tb1—Li1^xv	46.69 (4)
Li1ⁱ—Li1—Li1ⁱⁱ	84.7 (9)	Bi1^x—Tb1—Li1^xv	133.31 (4)
Li1ⁱⁱⁱ—Li1—Li1ⁱⁱ	84.7 (9)	Li2—Tb1—Li1^xv	134.0 (3)
Bi1ⁱ—Li1—Tb1^vi	57.2 (3)	Li2^xiv—Tb1—Li1^xv	46.0 (3)
Bi1ⁱⁱ—Li1—Tb1^vi	57.2 (3)	Bi1^xi—Tb1—Li1ⁱ	133.31 (4)
Bi1ⁱⁱⁱ—Li1—Tb1^vi	119.5 (7)	Bi1^xii—Tb1—Li1ⁱ	77.9 (3)
Li2^iv—Li1—Tb1^vi	126.4 (3)	Bi1^ix—Tb1—Li1ⁱ	102.1 (3)
Li2—Li1—Tb1^vi	126.4 (3)	Bi1—Tb1—Li1ⁱ	46.69 (4)
Li2^v—Li1—Tb1^vi	66.04 (18)	Bi1^xiii—Tb1—Li1ⁱ	133.31 (4)
Bi1—Li1—Tb1^vi	134.0 (3)	Bi1^x—Tb1—Li1ⁱ	46.69 (4)
Li1ⁱ—Li1—Tb1^vi	99.0 (3)	Li2—Tb1—Li1ⁱ	46.0 (3)
Li1ⁱⁱⁱ—Li1—Tb1^vi	174.9 (9)	Li2^xiv—Tb1—Li1ⁱ	134.0 (3)
Li1ⁱⁱ—Li1—Tb1^vi	99.0 (3)	Li1^xv—Tb1—Li1ⁱ	180.000 (1)
Bi1ⁱ—Li1—Tb1^vii	119.5 (7)	Bi1^xi—Tb1—Li1^xiv	102.1 (3)
Bi1ⁱⁱ—Li1—Tb1^vii	57.2 (3)	Bi1^xii—Tb1—Li1^xiv	46.69 (4)
Bi1ⁱⁱⁱ—Li1—Tb1^vii	57.2 (3)	Bi1^ix—Tb1—Li1^xiv	133.31 (4)
Li2^iv—Li1—Tb1^vii	66.04 (18)	Bi1—Tb1—Li1^xiv	77.9 (3)
Li2—Li1—Tb1^vii	126.4 (3)	Bi1^xiii—Tb1—Li1^xiv	46.69 (4)
Li2^v—Li1—Tb1^vii	126.4 (3)	Bi1^x—Tb1—Li1^xiv	133.31 (4)
Bi1—Li1—Tb1^vii	134.0 (3)	Li2—Tb1—Li1^xiv	134.0 (3)
Li1ⁱ—Li1—Tb1^vii	174.9 (9)	Li2^xiv—Tb1—Li1^xiv	46.0 (3)
Li1ⁱⁱⁱ—Li1—Tb1^vii	99.0 (3)	Li1^xv—Tb1—Li1^xiv	77.0 (4)
Li1ⁱⁱ—Li1—Tb1^vii	99.0 (3)	Li1ⁱ—Tb1—Li1^xiv	103.0 (4)
Tb1^vi—Li1—Tb1^vii	77.0 (4)	Bi1^xi—Tb1—Li1^viii	77.9 (3)
Li1^viii—Li2—Li1ⁱ	106.8 (5)	Bi1^xii—Tb1—Li1^viii	133.31 (4)
Li1^viii—Li2—Li1^ix	73.2 (5)	Bi1^ix—Tb1—Li1^viii	46.69 (4)
Li1ⁱ—Li2—Li1^ix	180.000 (1)	Bi1—Tb1—Li1^viii	102.1 (3)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—Tb1—Li1^viii	133.31 (4)
Li1ⁱ—Li2—Li1	73.2 (5)	Bi1^x—Tb1—Li1^viii	46.69 (4)
Li1^ix—Li2—Li1	106.8 (5)	Li2—Tb1—Li1^viii	46.0 (3)
Li1^viii—Li2—Li1ⁱⁱⁱ	106.8 (5)	Li2^xiv—Tb1—Li1^viii	134.0 (3)
Li1ⁱ—Li2—Li1ⁱⁱⁱ	106.8 (5)	Li1^xv—Tb1—Li1^viii	103.0 (4)
Li1^ix—Li2—Li1ⁱⁱⁱ	73.2 (5)	Li1ⁱ—Tb1—Li1^viii	77.0 (4)
Li1—Li2—Li1ⁱⁱⁱ	73.2 (5)	Li1^xiv—Tb1—Li1^viii	180.0 (5)
Li1^viii—Li2—Li1^x	73.2 (5)	Li1ⁱ—Bi1—Li1ⁱⁱ	112.3 (4)
Li1ⁱ—Li2—Li1^x	73.2 (5)	Li1ⁱ—Bi1—Li1ⁱⁱⁱ	112.3 (4)
Li1^ix—Li2—Li1^x	106.8 (5)	Li1ⁱⁱ—Bi1—Li1ⁱⁱⁱ	112.3 (4)
Li1—Li2—Li1^x	106.8 (5)	Li1ⁱ—Bi1—Li1	73.5 (5)
Li1ⁱⁱⁱ—Li2—Li1^x	180.0	Li1ⁱⁱ—Bi1—Li1	73.5 (5)
Li1^viii—Li2—Bi1ⁱ	126.5 (2)	Li1ⁱⁱⁱ—Bi1—Li1	73.5 (5)
Li1ⁱ—Li2—Bi1ⁱ	57.0 (4)	Li1ⁱ—Bi1—Tb1^iv	162.6 (5)
Li1^ix—Li2—Bi1ⁱ	123.0 (4)	Li1ⁱⁱ—Bi1—Tb1^iv	76.1 (3)
Li1—Li2—Bi1ⁱ	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Tb1^iv	76.1 (3)
Li1ⁱⁱⁱ—Li2—Bi1ⁱ	126.5 (2)	Li1—Bi1—Tb1^iv	123.885 (10)
Li1^x—Li2—Bi1ⁱ	53.5 (2)	Li1ⁱ—Bi1—Tb1	76.1 (3)
Li1^viii—Li2—Bi1^ix	53.5 (2)	Li1ⁱⁱ—Bi1—Tb1	162.6 (5)
Li1ⁱ—Li2—Bi1^ix	123.0 (4)	Li1ⁱⁱⁱ—Bi1—Tb1	76.1 (3)
Li1^ix—Li2—Bi1^ix	57.0 (4)	Li1—Bi1—Tb1	123.885 (9)
Li1—Li2—Bi1^ix	126.5 (2)	Tb1^iv—Bi1—Tb1	91.934 (13)
Li1ⁱⁱⁱ—Li2—Bi1^ix	53.5 (2)	Li1ⁱ—Bi1—Tb1^v	76.1 (3)
Li1^x—Li2—Bi1^ix	126.5 (2)	Li1ⁱⁱ—Bi1—Tb1^v	76.1 (3)
Bi1ⁱ—Li2—Bi1^ix	180.0	Li1ⁱⁱⁱ—Bi1—Tb1^v	162.6 (5)
Li1^viii—Li2—Bi1^viii	57.0 (4)	Li1—Bi1—Tb1^v	123.885 (10)
Li1ⁱ—Li2—Bi1^viii	126.5 (2)	Tb1^iv—Bi1—Tb1^v	91.934 (13)
Li1^ix—Li2—Bi1^viii	53.5 (2)	Tb1—Bi1—Tb1^v	91.934 (13)
Li1—Li2—Bi1^viii	123.0 (4)	Li1ⁱ—Bi1—Li2^v	56.3 (2)
Li1ⁱⁱⁱ—Li2—Bi1^viii	126.5 (2)	Li1ⁱⁱ—Bi1—Li2^v	56.3 (2)
Li1^x—Li2—Bi1^viii	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2^v	128.6 (5)
Bi1ⁱ—Li2—Bi1^viii	90.414 (13)	Li1—Bi1—Li2^v	55.028 (9)
Bi1^ix—Li2—Bi1^viii	89.586 (13)	Tb1^iv—Bi1—Li2^v	131.276 (5)
Li1^viii—Li2—Bi1	123.0 (4)	Tb1—Bi1—Li2^v	131.276 (4)
Li1ⁱ—Li2—Bi1	53.5 (2)	Tb1^v—Bi1—Li2^v	68.857 (15)
Li1^ix—Li2—Bi1	126.5 (2)	Li1ⁱ—Bi1—Li2^iv	128.6 (5)
Li1—Li2—Bi1	57.0 (4)	Li1ⁱⁱ—Bi1—Li2^iv	56.3 (2)
Li1ⁱⁱⁱ—Li2—Bi1	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2^iv	56.3 (2)
Li1^x—Li2—Bi1	126.5 (2)	Li1—Bi1—Li2^iv	55.028 (9)
Bi1ⁱ—Li2—Bi1	89.586 (13)	Tb1^iv—Bi1—Li2^iv	68.857 (15)
Bi1^ix—Li2—Bi1	90.414 (13)	Tb1—Bi1—Li2^iv	131.276 (5)
Bi1^viii—Li2—Bi1	180.0	Tb1^v—Bi1—Li2^iv	131.276 (5)
Li1^viii—Li2—Bi1ⁱⁱⁱ	126.5 (2)	Li2^v—Bi1—Li2^iv	90.413 (13)
Li1ⁱ—Li2—Bi1ⁱⁱⁱ	126.5 (2)	Li1ⁱ—Bi1—Li2	56.3 (2)
Li1^ix—Li2—Bi1ⁱⁱⁱ	53.5 (2)	Li1ⁱⁱ—Bi1—Li2	128.6 (5)
Li1—Li2—Bi1ⁱⁱⁱ	53.5 (2)	Li1ⁱⁱⁱ—Bi1—Li2	56.3 (2)
Li1ⁱⁱⁱ—Li2—Bi1ⁱⁱⁱ	57.0 (4)	Li1—Bi1—Li2	55.028 (10)
Li1^x—Li2—Bi1ⁱⁱⁱ	123.0 (4)	Tb1^iv—Bi1—Li2	131.276 (5)
Bi1ⁱ—Li2—Bi1ⁱⁱⁱ	90.413 (13)	Tb1—Bi1—Li2	68.857 (15)
Bi1^ix—Li2—Bi1ⁱⁱⁱ	89.587 (13)	Tb1^v—Bi1—Li2	131.276 (5)
Bi1^viii—Li2—Bi1ⁱⁱⁱ	90.413 (13)	Li2^v—Bi1—Li2	90.413 (14)
Bi1—Li2—Bi1ⁱⁱⁱ	89.586 (13)	Li2^iv—Bi1—Li2	90.413 (13)
Li1^viii—Li2—Bi1^x	53.5 (2)

Experimental details

	(LaLi3Bi2)	(CeLi3Bi2)	(PrLi3Bi2)	(NdLi3Bi2)
Crystal data
Chemical formula	LaLi₃Bi₂	CeLi₃Bi₂	PrLi₃Bi₂	NdLi₃Bi₂
M_r	577.69	578.90	579.69	583.02
Crystal system, space group	Trigonal, P3m1	Trigonal, P3m1	Trigonal, P3m1	Trigonal, P3m1
Temperature (K)	200	200	200	200
a, c (Å)	4.7010 (3), 7.5431 (11)	4.6790 (6), 7.4776 (17)	4.6672 (7), 7.435 (2)	4.6596 (8), 7.422 (2)
V (Å³)	144.36 (2)	141.77 (4)	140.26 (5)	139.55 (6)
Z	1	1	1	1
Radiation type	Mo Kα	Mo Kα	Mo Kα	Mo Kα
µ (mm⁻¹)	67.89	69.62	70.94	71.88
Crystal size (mm)	0.05 × 0.04 × 0.04	0.05 × 0.05 × 0.04	0.04 × 0.04 × 0.04	0.04 × 0.03 × 0.02

Data collection
Diffractometer	Bruker APEXII CCD diffractometer	Bruker APEXII CCD diffractometer	Bruker APEXII CCD diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 2008)	Multi-scan (SADABS; Sheldrick, 2008)	Multi-scan (SADABS; Sheldrick, 2008)	Multi-scan (SADABS; Sheldrick, 2008)
T_min, T_max	0.118, 0.182	0.123, 0.177	0.155, 0.184	0.166, 0.392
No. of measured, independent and observed [I > 2σ(I)] reflections	2231, 202, 197	2135, 201, 196	2042, 198, 193	2078, 191, 179
R_int	0.032	0.028	0.029	0.065
(sin θ/λ)_max (Å⁻¹)	0.712	0.716	0.718	0.709

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.013, 0.026, 1.16	0.013, 0.026, 1.17	0.015, 0.027, 1.22	0.022, 0.042, 1.13
No. of reflections	202	201	198	191
No. of parameters	9	9	9	9
Δρ_max, Δρ_min (e Å⁻³)	1.23, −1.21	1.29, −2.18	1.62, −2.50	1.80, −1.74

	(SmLi3Bi2)	(GdLi3Bi2)	(TbLi3Bi2)
Crystal data
Chemical formula	SmLi₃Bi₂	GdLi₃Bi₂	TbLi₃Bi₂
M_r	589.13	596.03	597.70
Crystal system, space group	Trigonal, P3m1	Trigonal, P3m1	Trigonal, P3m1
Temperature (K)	200	200	200
a, c (Å)	4.6398 (5), 7.3624 (16)	4.6188 (7), 7.328 (2)	4.6165 (9), 7.3087 (14)
V (Å³)	137.26 (4)	135.39 (5)	134.90 (5)
Z	1	1	1
Radiation type	Mo Kα	Mo Kα	Mo Kα
µ (mm⁻¹)	74.32	76.75	77.84
Crystal size (mm)	0.07 × 0.06 × 0.04	0.02 × 0.02 × 0.02	0.06 × 0.05 × 0.05

Data collection
Diffractometer	Bruker APEXII CCD diffractometer	Bruker APEXII CCD diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 2008)	Multi-scan (SADABS; Sheldrick, 2008)	Multi-scan (SADABS; Sheldrick, 2008)
T_min, T_max	0.083, 0.160	0.283, 0.373	0.088, 0.124
No. of measured, independent and observed [I > 2σ(I)] reflections	2112, 192, 187	2067, 192, 177	2012, 185, 183
R_int	0.037	0.051	0.037
(sin θ/λ)_max (Å⁻¹)	0.712	0.716	0.710

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.015, 0.034, 1.17	0.023, 0.048, 1.08	0.018, 0.039, 1.17
No. of reflections	192	192	185
No. of parameters	9	9	9
Δρ_max, Δρ_min (e Å⁻³)	1.11, −1.88	2.57, −1.45	1.17, −3.33

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008), CrystalMaker (Palmer, 2007), publCIF (Westrip, 2010).

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Synthesis and structure determination of seven ternary bis­muthides: crystal chemistry of the RELi3Bi2 family (RE = La–Nd, Sm, Gd, and Tb)

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Synthesis and structure determination of seven ternary bismuthides: crystal chemistry of the RELi₃Bi₂ family (RE = La–Nd, Sm, Gd, and Tb)