The novel high-pressure/high-temperature compound Co12P7 determined from synchrotron data

Zurkowski, C.; Lavina, B.; Chariton, S.; Tkachev, S.; Prakapenka, V.; Campbell, A.

doi:10.1107/S2056989020012657

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ISSN: 2056-9890

Volume 76| Part 10| October 2020| Pages 1665-1668

https://doi.org/10.1107/S2056989020012657

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The novel high-pressure/high-temperature compound Co₁₂P₇ determined from synchrotron data

Claire Zurkowski,^a ^* Barbara Lavina,^b Stella Chariton,^c Sergey Tkachev,^c Vitali Prakapenka ^c and Andrew Campbell ^a

^aUniversity of Chicago, Department of the Geophysical Sciences, 5734 S. Ellis Ave, Chicago IL, 60637, USA, ^bX-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA, and ^cUniversity of Chicago, GeoSoilEnviro Center for Advanced Radiation Sources, Chicago, IL 60637, USA
^*Correspondence e-mail: czurkowski@uchicago.edu

Edited by M. Weil, Vienna University of Technology, Austria (Received 10 August 2020; accepted 17 September 2020; online 22 September 2020)

The structural properties of cobalt phosphides were investigated at high pressures and temperatures to better understand the behavior of metal-rich phosphides in Earth and planetary interiors. Using single-crystal X-ray diffraction synchrotron data and a laser-heated diamond anvil cell, we discovered a new high pressure–temperature (HP–HT) cobalt phosphide, Co₁₂P₇, dodecacobalt heptaphosphide, synthesized at 27 GPa and 1740 K, and at 48 GPa and 1790 K. Co₁₂P₇ adopts a structure initially proposed for Cr₁₂P₇ (space-group type P $[\overline{6}]$ , Z =1), consisting of chains of edge-sharing CoP₅ square pyramids and chains of corner-sharing CoP₄ tetrahedra. This arrangement leaves space for trigonal–prismatic channels running parallel to the c axis. Coupled disordering of metal and phosphorus atoms has been observed in this structure for related M₁₂P₇ (M = Cr, V) compounds, but all Co and P sites are ordered in Co₁₂P₇. All atomic sites in this crystal structure are situated on special positions. Upon decompression to ambient conditions, peak broadening and loss of reflections at high angles was observed, suggesting phase instability.

Keywords: crystal structure; synchrotron; high-pressure synthesis; cobalt phosphide; M₁₂P₇ phase.

CCDC references: 2032430; 2032429

1. Chemical context

Cobalt phosphides have previously been examined in the context of binary phase relations and thermodynamics (Okamoto & Massalski, 1990 ; Schlesinger, 2002 ) and have gained attention for their unique conductive properties (Prins & Bussell, 2012 ; Popczun et al., 2014 ; Pan et al., 2016 ; Pramanik et al., 2017 ), magnetic properties (Fujii et al., 1988 ; Jeitschko et al., 1978 ; Jeitschko & Jaberg, 1980 ; Reehuis & Jeitschko, 1989 ), and ability to store lanthanide cations (Jeitschko et al., 1978). Cobalt phosphides also serve as structural analogs to iron-rich phosphides and sulfides in planetary core-forming alloys. Previous studies of CoP and Co₂P indicate that their phase relations tend to precede in pressure the stability of isostructural Fe-phosphides and Fe-sulfides (Rundqvist, 1960 ; Ellner & Mittemeijer, 2001 ; Dera et al., 2008 ; Tateno et al., 2019 ; Rundqvist, 1962 ; Ono & Kikegawa, 2006 ; Ono et al. 2008 ). Hence, understanding the behavior of cobalt phosphides at high pressures provides insight into the ultra-high pressure behavior of iron sulfides and phosphides.

There are few structures reported in the literature for transition-metal phosphides with the composition M₁₂P₇. Baurecht et al. (1971 ) first examined Cr₁₂P₇ and determined that it adopts a hexagonal lattice with space group P $[\overline{6}]$ , Z = 1. The structure consists of columns of alternating tetrahedral and pyramidal polyhedra and columns of stacked triangular–prismatic polyhedra extending along the c-axis direction. Chromium atoms occupy half of all possible tetrahedral and pyramidal sites while the triangular–prismatic sites are empty (Baurecht et al., 1971). The polyhedra in the unit cell can be described as Cr₉^PCr₃^T[] ₂^PrP₇ (P = pyramidal, T = tetrahedral, Pr = trigonal–prismatic, [] = empty site) (Maaref et al., 1981 ). Coupled disordering of two half-atoms of the corresponding metal with two half-atoms of phosphorus within the tetrahedral and pyramidal sites has been observed in this structure for compounds Th₇S₁₂, V₁₂P₇, and Cr₁₂P₇, increasing the symmetry to the P6₃/m space group (Zachariasen, 1949 ; Olofsson & Ganglberger 1970 ; Chun & Carpenter, 1979 ).

At ambient conditions the M₁₂P₇ composition is not observed in the binary systems with M = Co, Ni, Fe. Dhahri (1996 ) concluded that Co₁₂P₇, Ni₁₂P₇ and Fe₁₂P₇ do not occur in the Cr₁₂P₇ structure type at ambient conditions because, unlike Cr and V, the elements Co, Ni and Fe do not preferentially occupy pyramidal sites. In support of this conclusion, the Zn₂Fe₁₂P₇ structure type (P $[\overline{6}]$ , Z = 1) with many structural similarities to the Cr₁₂P₇ structure type, has been observed in Ln₂M₁₂P₇ (Ln = rare-earth element; M = Co, Ni, Fe) compounds where the pyramidal-to-tetrahedral site ratio is 1:3 (Jeitschko et al., 1978; Jeitschko & Jaberg, 1980; Reehuis & Jeitschko, 1989). Ordering is present in the Co-, Fe-, Ni-rich Zn₂Fe₁₂P₇ isomorphs (Jeitschko et al., 1984 ). No other structure types for the composition M₁₂P₇ (M = Co, Ni, Fe) have been reported so far.

The effect of pressure and temperature on stabilizing Co in both the tetrahedral and pyramidal sites and ordering of Co and P in the Cr₁₂P₇-type structure has not been examined previously. In the current study, we report the synthesis of a Co₁₂P₇ phase at 27 GPa and 1750 K, and at 48 GPa and 1790 K; both phases are isostructural and crystallize in space group P $[\overline{6}]$ . Structure refinements revealed that Co and P sites are ordered in the high P–T structure and Co atoms occupy tetrahedral and pyramidal coordinations. Using single-crystal diffraction techniques, we report refined atomic coordinate sites of Co₁₂P₇ at 48 GPa and 15 GPa.

2. Structural commentary

Refinement of the structure confirms that Co₁₂P₇ assumes the ordered Cr₁₂P₇ structure type (Baurecht et al., 1971; Chun & Carpenter, 1979). Two of the Co sites (Co0, Co1) occupy Wyckoff position 3 j (point group symmetry m..), the other two Co sites (Co2, Co3) Wyckoff position 3 k (m..), one P site (P5) Wyckoff position 3 j, one P site (P4) Wyckoff position 3 k, and one P site (P6) Wyckoff position 1 a ( $[\overline{6}]$ ..). The Co sites occupy tetrahedral (cyan) and pyramidal (violet) sites as imaged in Fig. 1. Chains of edge-sharing CoP₅ square pyramids and chains of corner-sharing CoP₄ tetrahedra build up the framework with trigonal–prismatic channels running parallel to the c axis.

Figure 1
Crystal structure of Co₁₂P₇ based on the 48 GPa data set with atoms of the asymmetric unit labeled. CoP₄ tetrahedra are shaded in cyan and CoP₅ square pyramids are shaded in violet.

Ranges of interatomic Co—P distances and polyhedral volumes are provided in Table 1 and Fig. 2 with CoP₄ tetrahedra represented by a cyan polyhedron and CoP₅ pyramids represented by violet polyhedra. Co0 atoms occupy a distorted tetrahedral site with one P atom at a short distance, two at intermediate distances and one at a long distance (Table 1, Fig. 2). Co1 and Co2 atoms occupy square pyramids with two intermediate and two long interatomic distances at the base. Co3 atoms occupy a less distorted square pyramid with two elongated and two truncated bonds at the base (Fig. 2). Interatomic distances at 48 GPa range from 2.063 (2)–2.102 (2) Å in the tetrahedral polyhedra, 2.147 (4)–2.220 (4) Å for Co1—P polyhedra, 2.197 (4)–2.317 (2) Å for Co2—P polyhedra and 2.194 (3)–2.219 (3) Å for Co3—P polyhedra (Table 1). These interatomic distances are comparable to those observed in Co₂P and CoP (Rundqvist 1960, 1962).

Table 1
Selected structural parameters for Co₁₂P₇ at 48 GPa

Group	Maximal bond length (Å)	minimal bond length (Å)	Polyhedron volume (Å³)	Distortion index
CoP₄ (Co0—P4, —P5, —P6)	2.102 (2)	2.063 (2)	4.5433	0.00656
CoP₅ (Co1—P4, —P5)	2.220 (4)	2.147 (4)	8.1257	0.01085
CoP₅ (Co2—P4, —P5, —P6)	2.317 (2)	2.197 (4)	9.0766	0.01432
CoP₅ (Co3—P4, —P5)	2.219 (3)	2.194 (3)	8.3239	0.00514

Figure 2
Co—P polyhedra as observed in the Co₁₂P₇ structure (48 GPa data set) showing varying degrees of volume and distortion, quantified in Table 1

. CoP₄ tetrahedra are shaded in cyan and CoP₅ square pyramids are shaded in violet. Displacement ellipsoids are drawn at the 50% probability level.

A grain of Co₁₂P₇ was decompressed to ambient conditions where 44 total reflections were identified in reciprocal space and indexed to a unit cell of a = 8.47 (1) Å, c = 3.37 (1) Å. These unit-cell parameters are in agreement with the pressure–volume trend observed, but peak broadening and loss of reflections at high angles may reflect the onset of phase instability on decompression.

3. Synthesis and crystallization

The synthesis of Co₁₂P₇ was performed at high pressures and temperatures in a laser-heated diamond anvil cell (LHDAC). Two samples were loaded for this study in which Co₁₂P₇ was synthesized at 26.9 (8) GPa and 1740 (110) K and 48.2 (5) GPa and 1790 (200) K, respectively. Pressure was generated in BX-90-type (70° angular opening) diamond anvil cells (DACs) with 300 µm culet, Boehler–Almax type diamonds and seats. Co–P samples and a ruby sphere for pressure calibration were loaded into a sample chamber drilled from a rhenium gasket. The chamber was subsequently filled with compressed neon gas (Rivers et al., 2008 ). Pressure was determined using the ruby fluorescence scale and the Ne equation of state (Mao & Bell, 1976 ; Fei et al., 2007 ).

Samples were heated from both sides with 100W Yb-doped fiber lasers at beamline 13-ID-D (GeoSoilEnviroCARS) of the Advanced Photon Source (APS), Argonne National Laboratory. Heating cycles typically lasted ∼15 minutes at target temperatures prior to quench. The lasers were shaped with ∼15 µm flat tops and temperature was measured spectroradiometrically from a 6 µm central region of the laser heated spot using a gray body approximation (Heinz & Jeanloz, 1987 ). Axial temperature gradients through the sample were accounted for by applying a 3% correction on temperature measurements (Campbell et al., 2007 , 2009 ).

Upon quench from high temperatures, high-pressure samples consisted of agglomerates of Co₁₂P₇ and Pnma Co₂P (Rundqvist, 1960) crystals of variable grain sizes up to ∼5 µm in diameter. Grains of target phases were identified in reciprocal space and sorted out from the scattering contribution of other grains, neon and diamond. Diffraction data were processed using Dioptas (Prescher & Prakapenka, 2015 ) and CrysAlis Pro (Rigaku OD, 2018 $[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, England.]$ ). Decompression data were collected for both samples in two experimental stations; here we report two selected refinements of the Co₁₂P₇ structure at 48.2 (5) GPa and 15.4 (2) GPa.

4. Refinement

Crystal data, data collection and structure refinement details at 48 GPa and 15 GPa are summarized in Table 2.

Table 2
Experimental details

	48 GPa	15 GPa
Crystal data
Chemical formula	Co₁₂P₇	Co₁₂P₇
M_r	923.95	923.95
Crystal system, space group	Hexagonal, P $[\overline{6}]$	Hexagonal, P $[\overline{6}]$
Temperature (K)	293	293
a, c (Å)	7.9700 (14), 3.2034 (4)	8.253 (5), 3.2902 (18)
V (Å³)	176.22 (7)	194.1 (3)
Z	1	1
Radiation type	Synchrotron, λ = 0.29521 Å	Synchrotron, λ = 0.3344 Å
μ (mm⁻¹)	2.47	3.17
Crystal size (mm)	0.01 × 0.01 × 0.01	0.01 × 0.01 × 0.01

Data collection
Diffractometer	13IDD @ APS	13BMD @ APS
Absorption correction	Multi-scan (CrysAlis PRO; Rigaku OD, 2018 $[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, England.]$ )	Multi-scan (CrysAlis PRO; Rigaku OD, 2018 $[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, England.]$ )
T_min, T_max	0.789, 1.000	0.546, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	336, 292, 279	592, 321, 253
R_int	0.006	0.055
(sin θ/λ)_max (Å⁻¹)	0.874	0.762

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.037, 0.096, 1.12	0.053, 0.105, 1.11
No. of reflections	292	321
No. of parameters	32	32
Δρ_max, Δρ_min (e Å⁻³)	2.35, −1.81	1.70, −1.74
Absolute structure	Flack x determined using 75 quotients [(I⁺)−(I⁻)]/[(I⁺)+(I⁻)] (Parsons et al., 2013 )	Flack x determined using 78 quotients [(I⁺)−(I⁻)]/[(I⁺)+(I⁻)] (Parsons et al., 2013)
Absolute structure parameter	0.42 (6)	0.4 (2)
Computer programs: CrysAlis PRO (Rigaku OD, 2018 $[Rigaku OD (2018). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, England.]$ ), SHELXT (Sheldrick, 2015a ), SHELXL2014/7 (Sheldrick, 2015b ), VESTA (Momma & Izumi, 2011 ) and publCIF (Westrip, 2010 ).

Monochromatic X-ray diffraction measurements took place at beamlines 13-ID-D (2 µm x 3 µm beam, λ = 0.2952 Å) and 13-BM-D (5 µm × 8 µm beam, λ = 0.3344 Å) at APS (Table 2). Diffraction measurements were collected at synthesis pressures and upon decompression. At target pressure steps, 10 x 10 µm still image maps were collected in 2 µm steps around the heated region. At selected map locations exhibiting the largest crystallites, rotation images were collected spanning ±30° at a rate of 1s per 0.5° step.

Grains of Co₁₂P₇ identified in reciprocal space were indexed to a primitive hexagonal lattice. Analysis of systematic absences indicated space group P $[\overline{6}]$ with Z = 1. Two grains from distinct loadings and measured at different beamlines were selected for structural refinements as they showed the largest number of observed reflections and good statistical parameters (Table 2). Structure factors measured in microdiffraction in the LHDAC show some well-known limitations, such as limited resolution and redundancy, reflections overlapped by parasitic scattering, diamond diffraction (Loveday et al., 1990 ) and, more notably, variable volume of illuminated crystal during rotation. As could be expected, we identified eight and five outlier reflections in the refinements for the 48 GPa and 15 GPa data sets, respectively, and omitted them in the final calculations. Based on the ratio `observed reflections/refined parameters' and statistical tests (Hamilton, 1965 ), we concluded that the P sites should be refined with isotropic displacement parameters (U_iso) whereas the Co sites could be refined with anisotropic displacement parameters. After convergence, site occupancies of Co atoms and P atoms were released in alternate runs. Within uncertainty (< 1.2% for Co and < 1.3% for P), all sites are fully occupied.

Supporting information

CCDC references: 2032430; 2032429

Crystal structure: contains datablocks Co12P7_at_48GPa, Co12P7_at_15GPa. DOI: https://doi.org/10.1107/S2056989020012657/wm5583sup1.cif

Structure factors: contains datablock Co12P7_at_48GPa. DOI: https://doi.org/10.1107/S2056989020012657/wm5583Co12P7_at_48GPasup2.hkl

Structure factors: contains datablock Co12P7_at_15GPa. DOI: https://doi.org/10.1107/S2056989020012657/wm5583Co12P7_at_15GPasup3.hkl

checkCIF report

Computing details top

For both structures, data collection: CrysAlis PRO (Rigaku OD, 2018); cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).

Dodecacobalt heptaphosphide (Co12P7_at_48GPa) top

Crystal data top

Co₁₂P₇	D_x = 8.706 Mg m⁻³
M_r = 923.95	Synchrotron radiation, λ = 0.29521 Å
Hexagonal, P6	Cell parameters from 292 reflections
a = 7.9700 (14) Å	θ = 2.3–14.9°
c = 3.2034 (4) Å	µ = 2.47 mm⁻¹
V = 176.22 (7) Å³	T = 293 K
Z = 1	Irregular, black
F(000) = 429	0.01 × 0.01 × 0.01 mm

Data collection top

13IDD @ APS diffractometer	279 reflections with I > 2σ(I)
Radiation source: synchrotron	R_int = 0.006
ω scans	θ_max = 15.0°, θ_min = 2.1°
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2018)	h = −6→8
T_min = 0.789, T_max = 1.000	k = −10→9
336 measured reflections	l = −5→5
292 independent reflections

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0802P)²] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.037	(Δ/σ)_max < 0.001
wR(F²) = 0.096	Δρ_max = 2.35 e Å⁻³
S = 1.12	Δρ_min = −1.81 e Å⁻³
292 reflections	Absolute structure: Flack x determined using 75 quotients [(I⁺)-(I^-)]/[(I⁺)+(I^-)] (Parsons et al., 2013)
32 parameters	Absolute structure parameter: 0.42 (6)

Special details top

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

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

	x	y	z	U_iso*/U_eq
Co0	0.0185 (3)	0.2676 (3)	0.0000	0.0047 (4)
Co1	0.1313 (3)	0.6239 (3)	0.0000	0.0047 (4)
Co2	0.2161 (3)	0.2037 (4)	0.5000	0.0071 (4)
Co3	0.5185 (3)	0.1341 (3)	0.5000	0.0051 (4)
P4	0.1693 (5)	0.4529 (5)	0.5000	0.0062 (6)*
P5	0.4454 (5)	0.2795 (6)	0.0000	0.0050 (6)*
P6	0.0000	0.0000	0.0000	0.0069 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co0	0.0044 (8)	0.0030 (8)	0.0062 (5)	0.0015 (7)	0.000	0.000
Co1	0.0038 (8)	0.0024 (7)	0.0071 (8)	0.0009 (6)	0.000	0.000
Co2	0.0081 (8)	0.0069 (9)	0.0079 (6)	0.0049 (7)	0.000	0.000
Co3	0.0038 (8)	0.0028 (8)	0.0069 (7)	0.0005 (6)	0.000	0.000

Geometric parameters (Å, º) top

Co0—P6	2.0629 (18)	Co2—Co3	2.730 (2)
Co0—P5ⁱ	2.091 (4)	Co3—P5^xi	2.194 (3)
Co0—P4	2.102 (2)	Co3—P5^xii	2.194 (3)
Co0—P4ⁱⁱ	2.102 (2)	Co3—P4^viii	2.197 (5)
Co0—Co3ⁱⁱⁱ	2.458 (2)	Co3—P5^vii	2.218 (3)
Co0—Co3ⁱ	2.458 (2)	Co3—P5	2.219 (3)
Co0—Co2ⁱⁱ	2.4710 (19)	Co3—Co0^viii	2.458 (2)
Co0—Co2	2.4710 (19)	Co3—Co0^ix	2.458 (2)
Co0—Co2ⁱⁱⁱ	2.497 (2)	Co3—Co3^xii	2.474 (3)
Co0—Co2ⁱ	2.497 (2)	Co3—Co3^xiii	2.475 (3)
Co0—Co1	2.514 (3)	Co3—Co1^viii	2.578 (2)
Co0—Co1^iv	2.515 (2)	Co3—Co1^ix	2.578 (2)
Co1—P5^v	2.147 (4)	P4—Co0^vii	2.102 (2)
Co1—P4^v	2.180 (3)	P4—Co1^x	2.180 (3)
Co1—P4^vi	2.180 (3)	P4—Co1^iv	2.180 (3)
Co1—P4ⁱⁱ	2.220 (3)	P4—Co3ⁱ	2.197 (5)
Co1—P4	2.220 (3)	P4—Co1^vii	2.220 (3)
Co1—Co0^v	2.515 (2)	P4—P4^iv	2.674 (6)
Co1—Co1^v	2.546 (3)	P4—P4^v	2.674 (6)
Co1—Co1^iv	2.546 (3)	P5—Co0^viii	2.091 (4)
Co1—Co3ⁱⁱⁱ	2.578 (2)	P5—Co1^iv	2.147 (4)
Co1—Co3ⁱ	2.578 (2)	P5—Co3^xiii	2.194 (3)
Co1—Co2^v	2.639 (2)	P5—Co3^xiv	2.194 (3)
Co2—P4	2.197 (4)	P5—Co3ⁱⁱ	2.218 (3)
Co2—P5	2.273 (3)	P5—Co2ⁱⁱ	2.273 (3)
Co2—P5^vii	2.273 (3)	P6—Co0ⁱ	2.0629 (18)
Co2—P6	2.3174 (17)	P6—Co0^viii	2.0629 (18)
Co2—P6^vii	2.3174 (17)	P6—Co2^xv	2.3174 (17)
Co2—Co0^vii	2.4710 (19)	P6—Co2^viii	2.3174 (17)
Co2—Co0^viii	2.497 (2)	P6—Co2ⁱⁱ	2.3174 (17)
Co2—Co0^ix	2.497 (2)	P6—Co2ⁱⁱⁱ	2.3175 (17)
Co2—Co1^x	2.639 (2)	P6—Co2ⁱ	2.3175 (17)
Co2—Co1^iv	2.639 (2)

P6—Co0—P5ⁱ	96.84 (13)	P4—Co2—Co3	138.57 (14)
P6—Co0—P4	116.54 (11)	P5—Co2—Co3	51.66 (8)
P5ⁱ—Co0—P4	114.33 (11)	P5^vii—Co2—Co3	51.66 (8)
P6—Co0—P4ⁱⁱ	116.54 (11)	P6—Co2—Co3	106.26 (8)
P5ⁱ—Co0—P4ⁱⁱ	114.33 (11)	P6^vii—Co2—Co3	106.26 (8)
P4—Co0—P4ⁱⁱ	99.31 (14)	Co0^vii—Co2—Co3	139.47 (4)
P6—Co0—Co3ⁱⁱⁱ	126.74 (6)	Co0—Co2—Co3	139.47 (4)
P5ⁱ—Co0—Co3ⁱⁱⁱ	57.69 (9)	Co0^viii—Co2—Co3	55.89 (7)
P4—Co0—Co3ⁱⁱⁱ	116.61 (12)	Co0^ix—Co2—Co3	55.89 (7)
P4ⁱⁱ—Co0—Co3ⁱⁱⁱ	56.96 (11)	Co1^x—Co2—Co3	96.63 (8)
P6—Co0—Co3ⁱ	126.74 (6)	Co1^iv—Co2—Co3	96.63 (8)
P5ⁱ—Co0—Co3ⁱ	57.69 (9)	P5^xi—Co3—P5^xii	93.78 (15)
P4—Co0—Co3ⁱ	56.96 (11)	P5^xi—Co3—P4^viii	107.43 (14)
P4ⁱⁱ—Co0—Co3ⁱ	116.61 (12)	P5^xii—Co3—P4^viii	107.43 (14)
Co3ⁱⁱⁱ—Co0—Co3ⁱ	81.31 (9)	P5^xi—Co3—P5^vii	77.38 (14)
P6—Co0—Co2ⁱⁱ	60.69 (6)	P5^xii—Co3—P5^vii	146.69 (16)
P5ⁱ—Co0—Co2ⁱⁱ	129.60 (8)	P4^viii—Co3—P5^vii	105.86 (14)
P4—Co0—Co2ⁱⁱ	116.07 (13)	P5^xi—Co3—P5	146.69 (16)
P4ⁱⁱ—Co0—Co2ⁱⁱ	56.73 (11)	P5^xii—Co3—P5	77.38 (14)
Co3ⁱⁱⁱ—Co0—Co2ⁱⁱ	98.20 (5)	P4^viii—Co3—P5	105.86 (14)
Co3ⁱ—Co0—Co2ⁱⁱ	170.85 (9)	P5^vii—Co3—P5	92.44 (15)
P6—Co0—Co2	60.69 (6)	P5^xi—Co3—Co0^viii	160.35 (15)
P5ⁱ—Co0—Co2	129.60 (8)	P5^xii—Co3—Co0^viii	89.46 (9)
P4—Co0—Co2	56.73 (11)	P4^viii—Co3—Co0^viii	53.31 (7)
P4ⁱⁱ—Co0—Co2	116.07 (13)	P5^vii—Co3—Co0^viii	109.66 (12)
Co3ⁱⁱⁱ—Co0—Co2	170.85 (9)	P5—Co3—Co0^viii	52.82 (11)
Co3ⁱ—Co0—Co2	98.20 (5)	P5^xi—Co3—Co0^ix	89.46 (9)
Co2ⁱⁱ—Co0—Co2	80.81 (8)	P5^xii—Co3—Co0^ix	160.35 (15)
P6—Co0—Co2ⁱⁱⁱ	60.19 (6)	P4^viii—Co3—Co0^ix	53.31 (7)
P5ⁱ—Co0—Co2ⁱⁱⁱ	58.60 (11)	P5^vii—Co3—Co0^ix	52.82 (11)
P4—Co0—Co2ⁱⁱⁱ	169.97 (10)	P5—Co3—Co0^ix	109.66 (12)
P4ⁱⁱ—Co0—Co2ⁱⁱⁱ	90.40 (8)	Co0^viii—Co3—Co0^ix	81.32 (9)
Co3ⁱⁱⁱ—Co0—Co2ⁱⁱⁱ	66.85 (7)	P5^xi—Co3—Co3^xii	56.36 (10)
Co3ⁱ—Co0—Co2ⁱⁱⁱ	116.27 (10)	P5^xii—Co3—Co3^xii	56.36 (10)
Co2ⁱⁱ—Co0—Co2ⁱⁱⁱ	71.44 (10)	P4^viii—Co3—Co3^xii	151.84 (16)
Co2—Co0—Co2ⁱⁱⁱ	120.88 (10)	P5^vii—Co3—Co3^xii	93.38 (11)
P6—Co0—Co2ⁱ	60.19 (6)	P5—Co3—Co3^xii	93.38 (11)
P5ⁱ—Co0—Co2ⁱ	58.60 (11)	Co0^viii—Co3—Co3^xii	138.36 (5)
P4—Co0—Co2ⁱ	90.40 (8)	Co0^ix—Co3—Co3^xii	138.36 (5)
P4ⁱⁱ—Co0—Co2ⁱ	169.97 (10)	P5^xi—Co3—Co3^xiii	93.99 (11)
Co3ⁱⁱⁱ—Co0—Co2ⁱ	116.27 (10)	P5^xii—Co3—Co3^xiii	93.99 (11)
Co3ⁱ—Co0—Co2ⁱ	66.85 (7)	P4^viii—Co3—Co3^xiii	148.16 (16)
Co2ⁱⁱ—Co0—Co2ⁱ	120.88 (10)	P5^vii—Co3—Co3^xiii	55.42 (11)
Co2—Co0—Co2ⁱ	71.44 (10)	P5—Co3—Co3^xiii	55.42 (11)
Co2ⁱⁱⁱ—Co0—Co2ⁱ	79.79 (9)	Co0^viii—Co3—Co3^xiii	105.12 (10)
P6—Co0—Co1	165.52 (9)	Co0^ix—Co3—Co3^xiii	105.12 (10)
P5ⁱ—Co0—Co1	97.64 (13)	Co3^xii—Co3—Co3^xiii	60.0
P4—Co0—Co1	56.65 (9)	P5^xi—Co3—Co1^viii	107.55 (12)
P4ⁱⁱ—Co0—Co1	56.65 (9)	P5^xii—Co3—Co1^viii	52.72 (10)
Co3ⁱⁱⁱ—Co0—Co1	62.44 (6)	P4^viii—Co3—Co1^viii	54.71 (8)
Co3ⁱ—Co0—Co1	62.44 (6)	P5^vii—Co3—Co1^viii	160.55 (15)
Co2ⁱⁱ—Co0—Co1	109.16 (7)	P5—Co3—Co1^viii	92.62 (8)
Co2—Co0—Co1	109.16 (7)	Co0^viii—Co3—Co1^viii	59.83 (7)
Co2ⁱⁱⁱ—Co0—Co1	128.86 (7)	Co0^ix—Co3—Co1^viii	107.89 (10)
Co2ⁱ—Co0—Co1	128.86 (7)	Co3^xii—Co3—Co1^viii	105.04 (11)
P6—Co0—Co1^iv	104.70 (9)	Co3^xiii—Co3—Co1^viii	140.36 (4)
P5ⁱ—Co0—Co1^iv	158.46 (14)	P5^xi—Co3—Co1^ix	52.72 (10)
P4—Co0—Co1^iv	55.49 (9)	P5^xii—Co3—Co1^ix	107.55 (12)
P4ⁱⁱ—Co0—Co1^iv	55.49 (9)	P4^viii—Co3—Co1^ix	54.71 (8)
Co3ⁱⁱⁱ—Co0—Co1^iv	107.42 (7)	P5^vii—Co3—Co1^ix	92.62 (8)
Co3ⁱ—Co0—Co1^iv	107.42 (7)	P5—Co3—Co1^ix	160.55 (15)
Co2ⁱⁱ—Co0—Co1^iv	63.90 (7)	Co0^viii—Co3—Co1^ix	107.89 (10)
Co2—Co0—Co1^iv	63.90 (7)	Co0^ix—Co3—Co1^ix	59.83 (7)
Co2ⁱⁱⁱ—Co0—Co1^iv	133.74 (7)	Co3^xii—Co3—Co1^ix	105.04 (11)
Co2ⁱ—Co0—Co1^iv	133.74 (7)	Co3^xiii—Co3—Co1^ix	140.36 (4)
Co1—Co0—Co1^iv	60.82 (8)	Co1^viii—Co3—Co1^ix	76.82 (8)
P5^v—Co1—P4^v	108.68 (12)	P5^xi—Co3—Co2	130.38 (8)
P5^v—Co1—P4^vi	108.68 (12)	P5^xii—Co3—Co2	130.38 (8)
P4^v—Co1—P4^vi	94.55 (18)	P4^viii—Co3—Co2	82.57 (13)
P5^v—Co1—P4ⁱⁱ	108.29 (12)	P5^vii—Co3—Co2	53.49 (10)
P4^v—Co1—P4ⁱⁱ	143.01 (13)	P5—Co3—Co2	53.49 (10)
P4^vi—Co1—P4ⁱⁱ	74.85 (14)	Co0^viii—Co3—Co2	57.26 (7)
P5^v—Co1—P4	108.29 (12)	Co0^ix—Co3—Co2	57.26 (7)
P4^v—Co1—P4	74.85 (14)	Co3^xii—Co3—Co2	125.59 (11)
P4^vi—Co1—P4	143.01 (13)	Co3^xiii—Co3—Co2	65.59 (11)
P4ⁱⁱ—Co1—P4	92.36 (16)	Co1^viii—Co3—Co2	116.75 (8)
P5^v—Co1—Co0	89.08 (13)	Co1^ix—Co3—Co2	116.75 (8)
P4^v—Co1—Co0	127.10 (9)	Co0—P4—Co0^vii	99.31 (14)
P4^vi—Co1—Co0	127.10 (9)	Co0—P4—Co1^x	144.1 (2)
P4ⁱⁱ—Co1—Co0	52.26 (8)	Co0^vii—P4—Co1^x	71.92 (7)
P4—Co1—Co0	52.26 (8)	Co0—P4—Co1^iv	71.92 (7)
P5^v—Co1—Co0^v	91.74 (12)	Co0^vii—P4—Co1^iv	144.1 (2)
P4^v—Co1—Co0^v	52.58 (9)	Co1^x—P4—Co1^iv	94.55 (17)
P4^vi—Co1—Co0^v	52.58 (9)	Co0—P4—Co2	70.15 (11)
P4ⁱⁱ—Co1—Co0^v	127.40 (9)	Co0^vii—P4—Co2	70.15 (11)
P4—Co1—Co0^v	127.40 (9)	Co1^x—P4—Co2	74.16 (12)
Co0—Co1—Co0^v	179.18 (8)	Co1^iv—P4—Co2	74.16 (12)
P5^v—Co1—Co1^v	151.31 (16)	Co0—P4—Co3ⁱ	69.73 (11)
P4^v—Co1—Co1^v	55.38 (11)	Co0^vii—P4—Co3ⁱ	69.73 (11)
P4^vi—Co1—Co1^v	55.38 (11)	Co1^x—P4—Co3ⁱ	132.68 (9)
P4ⁱⁱ—Co1—Co1^v	91.21 (10)	Co1^iv—P4—Co3ⁱ	132.68 (9)
P4—Co1—Co1^v	91.21 (10)	Co2—P4—Co3ⁱ	116.01 (16)
Co0—Co1—Co1^v	119.61 (8)	Co0—P4—Co1	71.09 (7)
Co0^v—Co1—Co1^v	59.56 (10)	Co0^vii—P4—Co1	140.9 (2)
P5^v—Co1—Co1^iv	148.69 (16)	Co1^x—P4—Co1	136.84 (16)
P4^v—Co1—Co1^iv	92.13 (10)	Co1^iv—P4—Co1	70.69 (9)
P4^vi—Co1—Co1^iv	92.13 (10)	Co2—P4—Co1	133.80 (8)
P4ⁱⁱ—Co1—Co1^iv	53.93 (10)	Co3ⁱ—P4—Co1	71.42 (12)
P4—Co1—Co1^iv	53.93 (10)	Co0—P4—Co1^vii	140.9 (2)
Co0—Co1—Co1^iv	59.61 (8)	Co0^vii—P4—Co1^vii	71.09 (7)
Co0^v—Co1—Co1^iv	119.56 (10)	Co1^x—P4—Co1^vii	70.69 (9)
Co1^v—Co1—Co1^iv	60.0	Co1^iv—P4—Co1^vii	136.84 (17)
P5^v—Co1—Co3ⁱⁱⁱ	54.42 (8)	Co2—P4—Co1^vii	133.80 (8)
P4^v—Co1—Co3ⁱⁱⁱ	163.07 (13)	Co3ⁱ—P4—Co1^vii	71.42 (12)
P4^vi—Co1—Co3ⁱⁱⁱ	92.51 (9)	Co1—P4—Co1^vii	92.36 (16)
P4ⁱⁱ—Co1—Co3ⁱⁱⁱ	53.87 (11)	Co0—P4—P4^iv	125.14 (14)
P4—Co1—Co3ⁱⁱⁱ	107.88 (12)	Co0^vii—P4—P4^iv	125.14 (14)
Co0—Co1—Co3ⁱⁱⁱ	57.72 (8)	Co1^x—P4—P4^iv	53.25 (12)
Co0^v—Co1—Co3ⁱⁱⁱ	122.84 (8)	Co1^iv—P4—P4^iv	53.25 (12)
Co1^v—Co1—Co3ⁱⁱⁱ	139.67 (4)	Co2—P4—P4^iv	94.4 (2)
Co1^iv—Co1—Co3ⁱⁱⁱ	102.97 (11)	Co3ⁱ—P4—P4^iv	149.6 (2)
P5^v—Co1—Co3ⁱ	54.42 (8)	Co1—P4—P4^iv	87.91 (10)
P4^v—Co1—Co3ⁱ	92.51 (9)	Co1^vii—P4—P4^iv	87.91 (10)
P4^vi—Co1—Co3ⁱ	163.07 (13)	Co0—P4—P4^v	122.98 (14)
P4ⁱⁱ—Co1—Co3ⁱ	107.88 (12)	Co0^vii—P4—P4^v	122.98 (14)
P4—Co1—Co3ⁱ	53.87 (11)	Co1^x—P4—P4^v	88.73 (10)
Co0—Co1—Co3ⁱ	57.72 (8)	Co1^iv—P4—P4^v	88.73 (10)
Co0^v—Co1—Co3ⁱ	122.84 (8)	Co2—P4—P4^v	154.4 (2)
Co1^v—Co1—Co3ⁱ	139.67 (4)	Co3ⁱ—P4—P4^v	89.6 (2)
Co1^iv—Co1—Co3ⁱ	102.97 (11)	Co1—P4—P4^v	51.90 (11)
Co3ⁱⁱⁱ—Co1—Co3ⁱ	76.82 (8)	Co1^vii—P4—P4^v	51.90 (11)
P5^v—Co1—Co2^v	55.58 (8)	P4^iv—P4—P4^v	60.0
P4^v—Co1—Co2^v	53.20 (10)	Co0^viii—P5—Co1^iv	126.72 (19)
P4^vi—Co1—Co2^v	107.02 (11)	Co0^viii—P5—Co3^xiii	132.10 (9)
P4ⁱⁱ—Co1—Co2^v	163.76 (12)	Co1^iv—P5—Co3^xiii	72.86 (12)
P4—Co1—Co2^v	94.83 (9)	Co0^viii—P5—Co3^xiv	132.10 (9)
Co0—Co1—Co2^v	123.33 (7)	Co1^iv—P5—Co3^xiv	72.86 (12)
Co0^v—Co1—Co2^v	57.23 (6)	Co3^xiii—P5—Co3^xiv	93.78 (15)
Co1^v—Co1—Co2^v	103.16 (10)	Co0^viii—P5—Co3ⁱⁱ	69.48 (13)
Co1^iv—Co1—Co2^v	140.65 (5)	Co1^iv—P5—Co3ⁱⁱ	133.45 (8)
Co3ⁱⁱⁱ—Co1—Co2^v	109.96 (9)	Co3^xiii—P5—Co3ⁱⁱ	133.08 (18)
Co3ⁱ—Co1—Co2^v	65.62 (7)	Co3^xiv—P5—Co3ⁱⁱ	68.22 (10)
P4—Co2—P5	103.71 (12)	Co0^viii—P5—Co3	69.48 (13)
P4—Co2—P5^vii	103.71 (12)	Co1^iv—P5—Co3	133.45 (8)
P5—Co2—P5^vii	89.59 (15)	Co3^xiii—P5—Co3	68.22 (10)
P4—Co2—P6	103.35 (9)	Co3^xiv—P5—Co3	133.08 (18)
P5—Co2—P6	85.20 (8)	Co3ⁱⁱ—P5—Co3	92.44 (15)
P5^vii—Co2—P6	152.92 (13)	Co0^viii—P5—Co2	69.66 (13)
P4—Co2—P6^vii	103.35 (9)	Co1^iv—P5—Co2	73.26 (11)
P5—Co2—P6^vii	152.92 (13)	Co3^xiii—P5—Co2	78.50 (8)
P5^vii—Co2—P6^vii	85.20 (8)	Co3^xiv—P5—Co2	146.03 (19)
P6—Co2—P6^vii	87.44 (8)	Co3ⁱⁱ—P5—Co2	139.1 (2)
P4—Co2—Co0^vii	53.12 (8)	Co3—P5—Co2	74.85 (8)
P5—Co2—Co0^vii	155.85 (14)	Co0^viii—P5—Co2ⁱⁱ	69.66 (13)
P5^vii—Co2—Co0^vii	89.95 (7)	Co1^iv—P5—Co2ⁱⁱ	73.25 (11)
P6—Co2—Co0^vii	105.40 (8)	Co3^xiii—P5—Co2ⁱⁱ	146.03 (19)
P6^vii—Co2—Co0^vii	50.91 (5)	Co3^xiv—P5—Co2ⁱⁱ	78.50 (8)
P4—Co2—Co0	53.12 (8)	Co3ⁱⁱ—P5—Co2ⁱⁱ	74.85 (8)
P5—Co2—Co0	89.95 (7)	Co3—P5—Co2ⁱⁱ	139.1 (2)
P5^vii—Co2—Co0	155.85 (14)	Co2—P5—Co2ⁱⁱ	89.59 (15)
P6—Co2—Co0	50.91 (5)	Co0ⁱ—P6—Co0	120.0
P6^vii—Co2—Co0	105.40 (8)	Co0ⁱ—P6—Co0^viii	120.0
Co0^vii—Co2—Co0	80.81 (8)	Co0—P6—Co0^viii	120.0
P4—Co2—Co0^viii	140.08 (4)	Co0ⁱ—P6—Co2^xv	69.24 (6)
P5—Co2—Co0^viii	51.74 (11)	Co0—P6—Co2^xv	136.27 (4)
P5^vii—Co2—Co0^viii	106.53 (11)	Co0^viii—P6—Co2^xv	68.40 (6)
P6—Co2—Co0^viii	50.57 (5)	Co0ⁱ—P6—Co2^viii	69.24 (6)
P6^vii—Co2—Co0^viii	104.56 (10)	Co0—P6—Co2^viii	136.27 (4)
Co0^vii—Co2—Co0^viii	149.98 (11)	Co0^viii—P6—Co2^viii	68.40 (6)
Co0—Co2—Co0^viii	91.97 (7)	Co2^xv—P6—Co2^viii	87.45 (8)
P4—Co2—Co0^ix	140.08 (4)	Co0ⁱ—P6—Co2	136.27 (4)
P5—Co2—Co0^ix	106.54 (11)	Co0—P6—Co2	68.40 (6)
P5^vii—Co2—Co0^ix	51.74 (11)	Co0^viii—P6—Co2	69.24 (6)
P6—Co2—Co0^ix	104.56 (10)	Co2^xv—P6—Co2	137.63 (3)
P6^vii—Co2—Co0^ix	50.57 (5)	Co2^viii—P6—Co2	77.49 (6)
Co0^vii—Co2—Co0^ix	91.97 (7)	Co0ⁱ—P6—Co2ⁱⁱ	136.27 (4)
Co0—Co2—Co0^ix	149.98 (11)	Co0—P6—Co2ⁱⁱ	68.40 (6)
Co0^viii—Co2—Co0^ix	79.79 (9)	Co0^viii—P6—Co2ⁱⁱ	69.24 (6)
P4—Co2—Co1^x	52.64 (9)	Co2^xv—P6—Co2ⁱⁱ	77.49 (6)
P5—Co2—Co1^x	103.19 (12)	Co2^viii—P6—Co2ⁱⁱ	137.64 (3)
P5^vii—Co2—Co1^x	51.16 (10)	Co2—P6—Co2ⁱⁱ	87.44 (8)
P6—Co2—Co1^x	155.65 (9)	Co0ⁱ—P6—Co2ⁱⁱⁱ	68.40 (6)
P6^vii—Co2—Co1^x	94.13 (4)	Co0—P6—Co2ⁱⁱⁱ	69.24 (6)
Co0^vii—Co2—Co1^x	58.87 (6)	Co0^viii—P6—Co2ⁱⁱⁱ	136.27 (4)
Co0—Co2—Co1^x	105.65 (9)	Co2^xv—P6—Co2ⁱⁱⁱ	77.49 (6)
Co0^viii—Co2—Co1^x	149.97 (10)	Co2^viii—P6—Co2ⁱⁱⁱ	137.63 (3)
Co0^ix—Co2—Co1^x	95.00 (6)	Co2—P6—Co2ⁱⁱⁱ	137.63 (3)
P4—Co2—Co1^iv	52.64 (9)	Co2ⁱⁱ—P6—Co2ⁱⁱⁱ	77.49 (6)
P5—Co2—Co1^iv	51.16 (10)	Co0ⁱ—P6—Co2ⁱ	68.40 (6)
P5^vii—Co2—Co1^iv	103.19 (13)	Co0—P6—Co2ⁱ	69.24 (6)
P6—Co2—Co1^iv	94.13 (4)	Co0^viii—P6—Co2ⁱ	136.27 (4)
P6^vii—Co2—Co1^iv	155.65 (9)	Co2^xv—P6—Co2ⁱ	137.63 (3)
Co0^vii—Co2—Co1^iv	105.65 (9)	Co2^viii—P6—Co2ⁱ	77.49 (6)
Co0—Co2—Co1^iv	58.87 (6)	Co2—P6—Co2ⁱ	77.49 (6)
Co0^viii—Co2—Co1^iv	95.00 (6)	Co2ⁱⁱ—P6—Co2ⁱ	137.63 (3)
Co0^ix—Co2—Co1^iv	149.97 (10)	Co2ⁱⁱⁱ—P6—Co2ⁱ	87.44 (8)
Co1^x—Co2—Co1^iv	74.74 (7)

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

(Co12P7_at_15GPa) top

Crystal data top

Co₁₂P₇	D_x = 7.905 Mg m⁻³
M_r = 923.95	Synchrotron radiation, λ = 0.3344 Å
Hexagonal, P6	Cell parameters from 249 reflections
a = 8.253 (5) Å	θ = 2.9–14.7°
c = 3.2902 (18) Å	µ = 3.17 mm⁻¹
V = 194.1 (3) Å³	T = 293 K
Z = 1	Irregular, black
F(000) = 429	0.01 × 0.01 × 0.01 mm

Data collection top

13BMD @ APS diffractometer	253 reflections with I > 2σ(I)
Radiation source: synchrotron	R_int = 0.055
/w scan	θ_max = 14.8°, θ_min = 3.2°
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2018)	h = −11→12
T_min = 0.546, T_max = 1.000	k = −9→8
592 measured reflections	l = −4→4
321 independent reflections

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0219P)² + 2.8589P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.053	(Δ/σ)_max < 0.001
wR(F²) = 0.105	Δρ_max = 1.70 e Å⁻³
S = 1.11	Δρ_min = −1.74 e Å⁻³
321 reflections	Absolute structure: Flack x determined using 78 quotients [(I⁺)-(I^-)]/[(I⁺)+(I^-)] (Parsons et al., 2013)
32 parameters	Absolute structure parameter: 0.4 (2)

Special details top

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

	x	y	z	U_iso*/U_eq
Co0	0.0153 (6)	0.2651 (6)	0.0000	0.0114 (8)
Co1	0.1320 (7)	0.6234 (7)	0.0000	0.0123 (9)
Co2	0.2135 (6)	0.2038 (8)	0.5000	0.0151 (9)
Co3	0.5195 (7)	0.1363 (7)	0.5000	0.0107 (9)
P4	0.1656 (11)	0.4503 (11)	0.5000	0.0102 (15)*
P5	0.4425 (12)	0.2809 (13)	0.0000	0.0086 (15)*
P6	0.0000	0.0000	0.0000	0.012 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co0	0.014 (2)	0.016 (2)	0.0072 (18)	0.009 (2)	0.000	0.000
Co1	0.019 (2)	0.016 (2)	0.003 (2)	0.0101 (18)	0.000	0.000
Co2	0.024 (2)	0.020 (3)	0.005 (2)	0.014 (2)	0.000	0.000
Co3	0.011 (2)	0.012 (2)	0.008 (2)	0.0052 (16)	0.000	0.000

Geometric parameters (Å, º) top

Co0—P6	2.128 (5)	Co2—Co1^iv	2.731 (5)
Co0—P5ⁱ	2.148 (10)	Co2—Co3	2.846 (7)
Co0—P4	2.165 (6)	Co3—P5^xi	2.263 (7)
Co0—P4ⁱⁱ	2.165 (6)	Co3—P5^xii	2.263 (7)
Co0—Co3ⁱⁱⁱ	2.538 (5)	Co3—P4^viii	2.266 (10)
Co0—Co3ⁱ	2.538 (5)	Co3—P5^vii	2.301 (8)
Co0—Co2ⁱⁱ	2.543 (6)	Co3—P5	2.301 (8)
Co0—Co2	2.543 (6)	Co3—Co3^xiii	2.536 (9)
Co0—Co2ⁱⁱⁱ	2.571 (6)	Co3—Co3^xii	2.536 (9)
Co0—Co2ⁱ	2.571 (6)	Co3—Co0^viii	2.538 (5)
Co0—Co1	2.612 (7)	Co3—Co0^ix	2.538 (5)
Co0—Co1^iv	2.634 (7)	Co3—Co1^viii	2.674 (5)
Co1—P5^v	2.202 (10)	Co3—Co1^ix	2.674 (5)
Co1—P4^v	2.266 (7)	P4—Co0^vii	2.165 (6)
Co1—P4^vi	2.266 (7)	P4—Co1^x	2.266 (7)
Co1—P4ⁱⁱ	2.284 (7)	P4—Co1^iv	2.266 (7)
Co1—P4	2.285 (7)	P4—Co3ⁱ	2.266 (10)
Co1—Co1^v	2.624 (9)	P4—Co1^vii	2.285 (7)
Co1—Co1^iv	2.624 (9)	P5—Co0^viii	2.148 (10)
Co1—Co0^v	2.634 (7)	P5—Co1^iv	2.202 (10)
Co1—Co3ⁱⁱⁱ	2.674 (5)	P5—Co3^xiii	2.263 (7)
Co1—Co3ⁱ	2.674 (5)	P5—Co3^xiv	2.263 (7)
Co1—Co2^v	2.731 (5)	P5—Co3ⁱⁱ	2.301 (8)
Co2—P4	2.258 (9)	P5—Co2ⁱⁱ	2.341 (7)
Co2—P5^vii	2.341 (7)	P6—Co0ⁱ	2.128 (5)
Co2—P5	2.341 (7)	P6—Co0^viii	2.128 (5)
Co2—P6	2.383 (4)	P6—Co2^xv	2.383 (4)
Co2—P6^vii	2.383 (4)	P6—Co2ⁱⁱⁱ	2.383 (4)
Co2—Co0^vii	2.543 (6)	P6—Co2ⁱ	2.383 (4)
Co2—Co0^viii	2.571 (6)	P6—Co2^viii	2.383 (4)
Co2—Co0^ix	2.571 (6)	P6—Co2ⁱⁱ	2.383 (4)
Co2—Co1^x	2.731 (5)

P6—Co0—P5ⁱ	96.9 (3)	P5^vii—Co2—Co1^iv	102.3 (3)
P6—Co0—P4	116.4 (2)	P5—Co2—Co1^iv	50.7 (2)
P5ⁱ—Co0—P4	114.7 (3)	P6—Co2—Co1^iv	94.84 (11)
P6—Co0—P4ⁱⁱ	116.4 (2)	P6^vii—Co2—Co1^iv	156.4 (2)
P5ⁱ—Co0—P4ⁱⁱ	114.7 (3)	Co0^vii—Co2—Co1^iv	106.0 (2)
P4—Co0—P4ⁱⁱ	98.9 (4)	Co0—Co2—Co1^iv	59.81 (15)
P6—Co0—Co3ⁱⁱⁱ	127.43 (16)	Co0^viii—Co2—Co1^iv	94.89 (12)
P5ⁱ—Co0—Co3ⁱⁱⁱ	58.1 (2)	Co0^ix—Co2—Co1^iv	148.9 (2)
P4—Co0—Co3ⁱⁱⁱ	116.1 (3)	Co1^x—Co2—Co1^iv	74.08 (17)
P4ⁱⁱ—Co0—Co3ⁱⁱⁱ	56.9 (2)	P4—Co2—Co3	138.5 (3)
P6—Co0—Co3ⁱ	127.43 (16)	P5^vii—Co2—Co3	51.6 (2)
P5ⁱ—Co0—Co3ⁱ	58.1 (2)	P5—Co2—Co3	51.6 (2)
P4—Co0—Co3ⁱ	56.9 (2)	P6—Co2—Co3	106.1 (2)
P4ⁱⁱ—Co0—Co3ⁱ	116.1 (3)	P6^vii—Co2—Co3	106.1 (2)
Co3ⁱⁱⁱ—Co0—Co3ⁱ	80.8 (2)	Co0^vii—Co2—Co3	139.57 (11)
P6—Co0—Co2ⁱⁱ	60.57 (16)	Co0—Co2—Co3	139.58 (11)
P5ⁱ—Co0—Co2ⁱⁱ	129.6 (2)	Co0^viii—Co2—Co3	55.61 (16)
P4—Co0—Co2ⁱⁱ	115.7 (3)	Co0^ix—Co2—Co3	55.61 (16)
P4ⁱⁱ—Co0—Co2ⁱⁱ	56.6 (2)	Co1^x—Co2—Co3	95.9 (2)
Co3ⁱⁱⁱ—Co0—Co2ⁱⁱ	98.44 (12)	Co1^iv—Co2—Co3	95.9 (2)
Co3ⁱ—Co0—Co2ⁱⁱ	170.2 (3)	P5^xi—Co3—P5^xii	93.3 (4)
P6—Co0—Co2	60.57 (16)	P5^xi—Co3—P4^viii	106.5 (3)
P5ⁱ—Co0—Co2	129.6 (2)	P5^xii—Co3—P4^viii	106.5 (3)
P4—Co0—Co2	56.6 (2)	P5^xi—Co3—P5^vii	79.0 (4)
P4ⁱⁱ—Co0—Co2	115.7 (3)	P5^xii—Co3—P5^vii	148.1 (4)
Co3ⁱⁱⁱ—Co0—Co2	170.2 (3)	P4^viii—Co3—P5^vii	105.3 (3)
Co3ⁱ—Co0—Co2	98.44 (12)	P5^xi—Co3—P5	148.1 (4)
Co2ⁱⁱ—Co0—Co2	80.6 (2)	P5^xii—Co3—P5	79.0 (4)
P6—Co0—Co2ⁱⁱⁱ	60.07 (15)	P4^viii—Co3—P5	105.3 (3)
P5ⁱ—Co0—Co2ⁱⁱⁱ	58.7 (2)	P5^vii—Co3—P5	91.3 (4)
P4—Co0—Co2ⁱⁱⁱ	170.1 (3)	P5^xi—Co3—Co3^xiii	95.1 (3)
P4ⁱⁱ—Co0—Co2ⁱⁱⁱ	90.7 (2)	P5^xii—Co3—Co3^xiii	95.1 (3)
Co3ⁱⁱⁱ—Co0—Co2ⁱⁱⁱ	67.70 (14)	P4^viii—Co3—Co3^xiii	148.1 (4)
Co3ⁱ—Co0—Co2ⁱⁱⁱ	116.8 (2)	P5^vii—Co3—Co3^xiii	55.5 (3)
Co2ⁱⁱ—Co0—Co2ⁱⁱⁱ	71.4 (2)	P5—Co3—Co3^xiii	55.5 (3)
Co2—Co0—Co2ⁱⁱⁱ	120.6 (2)	P5^xi—Co3—Co3^xii	57.0 (3)
P6—Co0—Co2ⁱ	60.07 (15)	P5^xii—Co3—Co3^xii	57.0 (3)
P5ⁱ—Co0—Co2ⁱ	58.7 (2)	P4^viii—Co3—Co3^xii	151.9 (4)
P4—Co0—Co2ⁱ	90.7 (2)	P5^vii—Co3—Co3^xii	94.1 (3)
P4ⁱⁱ—Co0—Co2ⁱ	170.1 (3)	P5—Co3—Co3^xii	94.1 (3)
Co3ⁱⁱⁱ—Co0—Co2ⁱ	116.8 (2)	Co3^xiii—Co3—Co3^xii	60.0
Co3ⁱ—Co0—Co2ⁱ	67.70 (14)	P5^xi—Co3—Co0^viii	159.3 (3)
Co2ⁱⁱ—Co0—Co2ⁱ	120.6 (2)	P5^xii—Co3—Co0^viii	89.59 (18)
Co2—Co0—Co2ⁱ	71.4 (2)	P4^viii—Co3—Co0^viii	53.20 (19)
Co2ⁱⁱⁱ—Co0—Co2ⁱ	79.6 (2)	P5^vii—Co3—Co0^viii	108.5 (3)
P6—Co0—Co1	164.3 (3)	P5—Co3—Co0^viii	52.4 (2)
P5ⁱ—Co0—Co1	98.8 (3)	Co3^xiii—Co3—Co0^viii	105.1 (2)
P4—Co0—Co1	56.2 (2)	Co3^xii—Co3—Co0^viii	138.58 (11)
P4ⁱⁱ—Co0—Co1	56.2 (2)	P5^xi—Co3—Co0^ix	89.59 (18)
Co3ⁱⁱⁱ—Co0—Co1	62.53 (14)	P5^xii—Co3—Co0^ix	159.3 (3)
Co3ⁱ—Co0—Co1	62.53 (14)	P4^viii—Co3—Co0^ix	53.20 (19)
Co2ⁱⁱ—Co0—Co1	108.4 (2)	P5^vii—Co3—Co0^ix	52.4 (2)
Co2—Co0—Co1	108.4 (2)	P5—Co3—Co0^ix	108.5 (3)
Co2ⁱⁱⁱ—Co0—Co1	129.67 (15)	Co3^xiii—Co3—Co0^ix	105.1 (2)
Co2ⁱ—Co0—Co1	129.67 (15)	Co3^xii—Co3—Co0^ix	138.58 (11)
P6—Co0—Co1^iv	104.29 (19)	Co0^viii—Co3—Co0^ix	80.8 (2)
P5ⁱ—Co0—Co1^iv	158.8 (3)	P5^xi—Co3—Co1^viii	106.4 (3)
P4—Co0—Co1^iv	55.3 (2)	P5^xii—Co3—Co1^viii	52.2 (2)
P4ⁱⁱ—Co0—Co1^iv	55.3 (2)	P4^viii—Co3—Co1^viii	54.34 (19)
Co3ⁱⁱⁱ—Co0—Co1^iv	107.12 (19)	P5^vii—Co3—Co1^viii	159.6 (3)
Co3ⁱ—Co0—Co1^iv	107.12 (19)	P5—Co3—Co1^viii	93.3 (2)
Co2ⁱⁱ—Co0—Co1^iv	63.65 (16)	Co3^xiii—Co3—Co1^viii	140.83 (9)
Co2—Co0—Co1^iv	63.65 (16)	Co3^xii—Co3—Co1^viii	105.3 (2)
Co2ⁱⁱⁱ—Co0—Co1^iv	133.59 (16)	Co0^viii—Co3—Co1^viii	60.09 (15)
Co2ⁱ—Co0—Co1^iv	133.59 (16)	Co0^ix—Co3—Co1^viii	107.4 (2)
Co1—Co0—Co1^iv	60.0 (2)	P5^xi—Co3—Co1^ix	52.2 (2)
P5^v—Co1—P4^v	108.1 (2)	P5^xii—Co3—Co1^ix	106.4 (3)
P5^v—Co1—P4^vi	108.1 (2)	P4^viii—Co3—Co1^ix	54.34 (19)
P4^v—Co1—P4^vi	93.1 (4)	P5^vii—Co3—Co1^ix	93.3 (2)
P5^v—Co1—P4ⁱⁱ	108.0 (3)	P5—Co3—Co1^ix	159.6 (3)
P4^v—Co1—P4ⁱⁱ	144.0 (3)	Co3^xiii—Co3—Co1^ix	140.83 (9)
P4^vi—Co1—P4ⁱⁱ	76.3 (3)	Co3^xii—Co3—Co1^ix	105.3 (2)
P5^v—Co1—P4	108.0 (3)	Co0^viii—Co3—Co1^ix	107.4 (2)
P4^v—Co1—P4	76.3 (3)	Co0^ix—Co3—Co1^ix	60.09 (15)
P4^vi—Co1—P4	144.0 (3)	Co1^viii—Co3—Co1^ix	75.95 (16)
P4ⁱⁱ—Co1—P4	92.1 (4)	P5^xi—Co3—Co2	131.18 (19)
P5^v—Co1—Co0	89.0 (3)	P5^xii—Co3—Co2	131.18 (19)
P4^v—Co1—Co0	128.2 (2)	P4^viii—Co3—Co2	82.0 (3)
P4^vi—Co1—Co0	128.2 (2)	P5^vii—Co3—Co2	52.8 (2)
P4ⁱⁱ—Co1—Co0	51.9 (2)	P5—Co3—Co2	52.8 (2)
P4—Co1—Co0	51.9 (2)	Co3^xiii—Co3—Co2	66.1 (3)
P5^v—Co1—Co1^v	150.6 (4)	Co3^xii—Co3—Co2	126.1 (3)
P4^v—Co1—Co1^v	55.1 (2)	Co0^viii—Co3—Co2	56.70 (15)
P4^vi—Co1—Co1^v	55.1 (2)	Co0^ix—Co3—Co2	56.70 (15)
P4ⁱⁱ—Co1—Co1^v	92.1 (2)	Co1^viii—Co3—Co2	116.37 (18)
P4—Co1—Co1^v	92.1 (2)	Co1^ix—Co3—Co2	116.37 (18)
Co0—Co1—Co1^v	120.4 (2)	Co0—P4—Co0^vii	98.9 (4)
P5^v—Co1—Co1^iv	149.4 (4)	Co0—P4—Co2	70.2 (2)
P4^v—Co1—Co1^iv	92.6 (2)	Co0^vii—P4—Co2	70.2 (2)
P4^vi—Co1—Co1^iv	92.6 (2)	Co0—P4—Co1^x	144.1 (4)
P4ⁱⁱ—Co1—Co1^iv	54.4 (2)	Co0^vii—P4—Co1^x	72.93 (17)
P4—Co1—Co1^iv	54.4 (2)	Co2—P4—Co1^x	74.3 (3)
Co0—Co1—Co1^iv	60.4 (2)	Co0—P4—Co1^iv	72.93 (17)
Co1^v—Co1—Co1^iv	60.0	Co0^vii—P4—Co1^iv	144.1 (4)
P5^v—Co1—Co0^v	91.0 (3)	Co2—P4—Co1^iv	74.3 (3)
P4^v—Co1—Co0^v	51.8 (2)	Co1^x—P4—Co1^iv	93.1 (4)
P4^vi—Co1—Co0^v	51.8 (2)	Co0—P4—Co3ⁱ	69.9 (3)
P4ⁱⁱ—Co1—Co0^v	128.0 (2)	Co0^vii—P4—Co3ⁱ	69.9 (3)
P4—Co1—Co0^v	128.0 (2)	Co2—P4—Co3ⁱ	116.5 (4)
Co0—Co1—Co0^v	180.0 (2)	Co1^x—P4—Co3ⁱ	133.35 (18)
Co1^v—Co1—Co0^v	59.6 (2)	Co1^iv—P4—Co3ⁱ	133.35 (18)
Co1^iv—Co1—Co0^v	119.6 (2)	Co0—P4—Co1	71.84 (17)
P5^v—Co1—Co3ⁱⁱⁱ	54.26 (19)	Co0^vii—P4—Co1	141.5 (4)
P4^v—Co1—Co3ⁱⁱⁱ	162.3 (3)	Co2—P4—Co1	133.94 (18)
P4^vi—Co1—Co3ⁱⁱⁱ	93.40 (17)	Co1^x—P4—Co1	135.3 (4)
P4ⁱⁱ—Co1—Co3ⁱⁱⁱ	53.7 (2)	Co1^iv—P4—Co1	70.4 (2)
P4—Co1—Co3ⁱⁱⁱ	107.1 (3)	Co3ⁱ—P4—Co1	72.0 (3)
Co0—Co1—Co3ⁱⁱⁱ	57.38 (16)	Co0—P4—Co1^vii	141.5 (4)
Co1^v—Co1—Co3ⁱⁱⁱ	140.25 (9)	Co0^vii—P4—Co1^vii	71.84 (17)
Co1^iv—Co1—Co3ⁱⁱⁱ	103.5 (2)	Co2—P4—Co1^vii	133.94 (18)
Co0^v—Co1—Co3ⁱⁱⁱ	122.64 (18)	Co1^x—P4—Co1^vii	70.4 (2)
P5^v—Co1—Co3ⁱ	54.26 (19)	Co1^iv—P4—Co1^vii	135.3 (4)
P4^v—Co1—Co3ⁱ	93.40 (17)	Co3ⁱ—P4—Co1^vii	72.0 (3)
P4^vi—Co1—Co3ⁱ	162.3 (3)	Co1—P4—Co1^vii	92.1 (4)
P4ⁱⁱ—Co1—Co3ⁱ	107.1 (3)	Co0^viii—P5—Co1^iv	127.8 (5)
P4—Co1—Co3ⁱ	53.7 (2)	Co0^viii—P5—Co3^xiii	131.9 (2)
Co0—Co1—Co3ⁱ	57.38 (15)	Co1^iv—P5—Co3^xiii	73.6 (3)
Co1^v—Co1—Co3ⁱ	140.25 (9)	Co0^viii—P5—Co3^xiv	131.9 (2)
Co1^iv—Co1—Co3ⁱ	103.5 (2)	Co1^iv—P5—Co3^xiv	73.6 (3)
Co0^v—Co1—Co3ⁱ	122.64 (18)	Co3^xiii—P5—Co3^xiv	93.3 (4)
Co3ⁱⁱⁱ—Co1—Co3ⁱ	75.95 (16)	Co0^viii—P5—Co3	69.5 (3)
P5^v—Co1—Co2^v	55.41 (19)	Co1^iv—P5—Co3	133.9 (2)
P4^v—Co1—Co2^v	52.7 (2)	Co3^xiii—P5—Co3	67.5 (2)
P4^vi—Co1—Co2^v	105.6 (3)	Co3^xiv—P5—Co3	131.1 (4)
P4ⁱⁱ—Co1—Co2^v	163.3 (3)	Co0^viii—P5—Co3ⁱⁱ	69.5 (3)
P4—Co1—Co2^v	95.17 (19)	Co1^iv—P5—Co3ⁱⁱ	133.9 (2)
Co0—Co1—Co2^v	123.5 (2)	Co3^xiii—P5—Co3ⁱⁱ	131.1 (4)
Co1^v—Co1—Co2^v	102.6 (2)	Co3^xiv—P5—Co3ⁱⁱ	67.5 (2)
Co1^iv—Co1—Co2^v	140.73 (11)	Co3—P5—Co3ⁱⁱ	91.3 (4)
Co0^v—Co1—Co2^v	56.54 (14)	Co0^viii—P5—Co2	69.7 (3)
Co3ⁱⁱⁱ—Co1—Co2^v	109.6 (2)	Co1^iv—P5—Co2	73.8 (2)
Co3ⁱ—Co1—Co2^v	66.10 (15)	Co3^xiii—P5—Co2	79.62 (16)
P4—Co2—P5^vii	103.7 (3)	Co3^xiv—P5—Co2	147.3 (4)
P4—Co2—P5	103.7 (3)	Co3—P5—Co2	75.6 (2)
P5^vii—Co2—P5	89.3 (3)	Co3ⁱⁱ—P5—Co2	139.2 (4)
P4—Co2—P6	103.6 (2)	Co0^viii—P5—Co2ⁱⁱ	69.7 (3)
P5^vii—Co2—P6	152.7 (3)	Co1^iv—P5—Co2ⁱⁱ	73.8 (2)
P5—Co2—P6	85.31 (18)	Co3^xiii—P5—Co2ⁱⁱ	147.3 (4)
P4—Co2—P6^vii	103.6 (2)	Co3^xiv—P5—Co2ⁱⁱ	79.62 (16)
P5^vii—Co2—P6^vii	85.30 (18)	Co3—P5—Co2ⁱⁱ	139.2 (4)
P5—Co2—P6^vii	152.7 (3)	Co3ⁱⁱ—P5—Co2ⁱⁱ	75.6 (2)
P6—Co2—P6^vii	87.33 (17)	Co2—P5—Co2ⁱⁱ	89.3 (3)
P4—Co2—Co0^vii	53.20 (19)	Co0ⁱ—P6—Co0^viii	120.0
P5^vii—Co2—Co0^vii	90.21 (18)	Co0ⁱ—P6—Co0	120.0
P5—Co2—Co0^vii	155.9 (3)	Co0^viii—P6—Co0	120.0
P6—Co2—Co0^vii	105.4 (2)	Co0ⁱ—P6—Co2^xv	69.23 (17)
P6^vii—Co2—Co0^vii	51.06 (12)	Co0^viii—P6—Co2^xv	68.36 (17)
P4—Co2—Co0	53.20 (19)	Co0—P6—Co2^xv	136.33 (9)
P5^vii—Co2—Co0	155.9 (3)	Co0ⁱ—P6—Co2ⁱⁱⁱ	68.36 (17)
P5—Co2—Co0	90.21 (18)	Co0^viii—P6—Co2ⁱⁱⁱ	136.33 (9)
P6—Co2—Co0	51.06 (12)	Co0—P6—Co2ⁱⁱⁱ	69.23 (17)
P6^vii—Co2—Co0	105.4 (2)	Co2^xv—P6—Co2ⁱⁱⁱ	77.58 (13)
Co0^vii—Co2—Co0	80.6 (2)	Co0ⁱ—P6—Co2ⁱ	68.36 (17)
P4—Co2—Co0^viii	140.20 (12)	Co0^viii—P6—Co2ⁱ	136.33 (9)
P5^vii—Co2—Co0^viii	106.2 (3)	Co0—P6—Co2ⁱ	69.23 (17)
P5—Co2—Co0^viii	51.6 (2)	Co2^xv—P6—Co2ⁱ	137.59 (6)
P6—Co2—Co0^viii	50.70 (12)	Co2ⁱⁱⁱ—P6—Co2ⁱ	87.34 (17)
P6^vii—Co2—Co0^viii	104.5 (2)	Co0ⁱ—P6—Co2^viii	69.23 (17)
Co0^vii—Co2—Co0^viii	150.1 (2)	Co0^viii—P6—Co2^viii	68.36 (17)
Co0—Co2—Co0^viii	92.22 (16)	Co0—P6—Co2^viii	136.33 (9)
P4—Co2—Co0^ix	140.20 (12)	Co2^xv—P6—Co2^viii	87.34 (17)
P5^vii—Co2—Co0^ix	51.6 (2)	Co2ⁱⁱⁱ—P6—Co2^viii	137.59 (6)
P5—Co2—Co0^ix	106.2 (3)	Co2ⁱ—P6—Co2^viii	77.58 (13)
P6—Co2—Co0^ix	104.5 (2)	Co0ⁱ—P6—Co2ⁱⁱ	136.33 (9)
P6^vii—Co2—Co0^ix	50.70 (12)	Co0^viii—P6—Co2ⁱⁱ	69.23 (17)
Co0^vii—Co2—Co0^ix	92.22 (16)	Co0—P6—Co2ⁱⁱ	68.37 (17)
Co0—Co2—Co0^ix	150.1 (2)	Co2^xv—P6—Co2ⁱⁱ	77.58 (13)
Co0^viii—Co2—Co0^ix	79.6 (2)	Co2ⁱⁱⁱ—P6—Co2ⁱⁱ	77.58 (13)
P4—Co2—Co1^x	52.99 (19)	Co2ⁱ—P6—Co2ⁱⁱ	137.59 (6)
P5^vii—Co2—Co1^x	50.7 (2)	Co2^viii—P6—Co2ⁱⁱ	137.59 (6)
P5—Co2—Co1^x	102.3 (3)	Co0ⁱ—P6—Co2	136.33 (9)
P6—Co2—Co1^x	156.4 (2)	Co0^viii—P6—Co2	69.23 (17)
P6^vii—Co2—Co1^x	94.84 (11)	Co0—P6—Co2	68.37 (17)
Co0^vii—Co2—Co1^x	59.81 (15)	Co2^xv—P6—Co2	137.59 (6)
Co0—Co2—Co1^x	106.0 (2)	Co2ⁱⁱⁱ—P6—Co2	137.59 (6)
Co0^viii—Co2—Co1^x	148.9 (2)	Co2ⁱ—P6—Co2	77.58 (13)
Co0^ix—Co2—Co1^x	94.89 (12)	Co2^viii—P6—Co2	77.58 (13)
P4—Co2—Co1^iv	52.99 (19)	Co2ⁱⁱ—P6—Co2	87.33 (17)

Selected structural parameters for Co₁₂P₇ at 48 GPa top

Group	Maximal bond length (Å)	minimal bond length (Å)	Polyhedron volume (Å³)	Distortion index
CoP₄ (Co0—P4, —P5, —P6)	2.102 (2)	2.062 (2)	4.5433	0.00656
CoP₅ (Co1—P4, —P5)	2.220 (3)	2.147 (4)	8.1257	0.01085
CoP₅ (Co2—P4, —P5, —P6)	2.317 (2)	2.198 (4)	9.0766	0.01432
CoP₅ (Co3—P4, —P5)	2.219 (3)	2.194 (3)	8.3239	0.00514

Funding information

Portions of this work were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation – Earth Sciences (EAR – 1634415) and Department of Energy – GeoSciences (DE-FG02–94ER14466). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02–06CH11357. This material is based upon work supported by a National Science Foundation Graduate Research Fellowship to CZ. This work was also supported by the National Science Foundation by grant EAR – 1651017 to AC.

References

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Volume 76| Part 10| October 2020| Pages 1665-1668

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