Doped barium lithium trifluoride has attracted attention as component for scintillators, luminescent materials and electrodes. With lithium and fluoride, it contains two possibly mobile species, which may account for its ionic conductivity. In this study, neutron diffraction on oxide-containing BaLiF3 single-crystals is performed at up to 636.2°C. Unfortunately, ion-migration pathways could not be mapped by modelling anharmonic ion displacement or by inspecting the scattering-length density that was reconstructed via maximum-entropy methods. However, analyses of the topology and bond-valence site energies derived from the high-temperature structure reveal that the anions can migrate roughly along the edges of the LiF6 coordination octahedra with an estimated migration barrier of ∼0.64 eV (if a vacancy permits), whereas the lithium ions are confined to their crystallographic positions. This finding is not only valid for the title compound but for ion migration in all perovskites with Goldschmidt tolerance factors near unity.
Supporting information
CCDC references: 434514; 434515; 434516; 434517
Data collection: NOMAD (Institut Laue-Langevin, 2016) for BaLiF3-rt, BaLiF3-412C, BaLiF3-555C, BaLiF3-636C; Bruker APEX2 (Bruker, 2012) for BaLiF3-XRD. Cell refinement: RAFD9 (Filhol, 1988) for BaLiF3-rt, BaLiF3-412C, BaLiF3-555C, BaLiF3-636C; Bruker SAINT (Bruker, 2012) for BaLiF3-XRD. Data reduction: RACER (Lehmann & Larsen, 1974; Wilkinson et al., 1988) for BaLiF3-rt, BaLiF3-412C, BaLiF3-555C, BaLiF3-636C; Bruker SAINT (Bruker, 2012) for BaLiF3-XRD. For all structures, program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: Jana2006 (Petříček et al., 2014); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: Jana2006 (Petříček et al., 2014).
barium lithium fluoride oxide (BaLiF3-rt)
top
Crystal data top
BaLiF2.80O0.10 | Dx = 5.174 Mg m−3 |
Mr = 199.1 | Neutron radiation, λ = 0.83860 Å |
Cubic, Pm3m | Cell parameters from 126 reflections |
Hall symbol: -P 4 2 3 | θ = 6.1–48.5° |
a = 3.9978 (2) Å | µ = 0.05 mm−1 |
V = 63.89 (1) Å3 | T = 300 K |
Z = 1 | Cube, colourless |
F(000) = 19.582 | 5.00 × 5.00 × 5.00 mm |
Data collection top
D9 position-sensitive detector diffractometer | 82 independent reflections |
Radiation source: nuclear reactor, ILL high-flux reactor, beam H3 | 81 reflections with I > 2σ(I) |
Cu 220 monochromator | Rint = 0.019 |
Detector resolution: 0.5 pixels mm-1 | θmax = 57.7°, θmin = 6.0° |
ω and ω–2θ scans | h = −4→8 |
Absorption correction: gaussian Jana2006 (Petříček et al., 2014) | k = −4→8 |
Tmin = 0.975, Tmax = 0.978 | l = 0→8 |
364 measured reflections | |
Refinement top
Refinement on F2 | 2 constraints |
Least-squares matrix: full | Primary atom site location: iterative |
R[F2 > 2σ(F2)] = 0.012 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0011048977I2) |
wR(F2) = 0.046 | (Δ/σ)max < 0.001 |
S = 1.13 | Δρmax = 0.35 e Å−3 |
82 reflections | Δρmin = −0.25 e Å−3 |
6 parameters | Extinction correction: SHELXL-2017/1 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 6.6 (4) |
Special details top
Refinement. Substitutionally disordered fluoride and oxide ions were constrained
to have the same ADP. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0 | 0 | 0 | 0.00734 (7) | |
Li1 | 0.5 | 0.5 | 0.5 | 0.01232 (11) | |
F1 | 0.5 | 0.5 | 0 | 0.01107 (7) | 0.9333 |
O1 | 0.5 | 0.5 | 0 | 0.01107 (7) | 0.0333 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00734 (12) | 0.00734 (12) | 0.00734 (12) | 0 | 0 | 0 |
Li1 | 0.0123 (2) | 0.0123 (2) | 0.0123 (2) | 0 | 0 | 0 |
F1 | 0.01255 (13) | 0.01255 (13) | 0.00811 (12) | 0 | 0 | 0 |
O1 | 0.01255 (13) | 0.01255 (13) | 0.00811 (12) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Ba1—O1i | 2.8269 (2) | Li1—F1 | 1.9989 (2) |
Ba1—O1ii | 2.8269 (2) | Li1—F1xii | 1.9989 (2) |
Ba1—O1iii | 2.8269 (2) | Li1—F1vii | 1.9989 (2) |
Ba1—O1 | 2.8269 (2) | Li1—F1xiii | 1.9989 (2) |
Ba1—O1iv | 2.8269 (2) | Li1—F1xi | 1.9989 (2) |
Ba1—O1v | 2.8269 (2) | Li1—F1xiv | 1.9989 (2) |
Ba1—O1vi | 2.8269 (2) | Li1—O1 | 1.9989 (2) |
Ba1—O1vii | 2.8269 (2) | Li1—O1xii | 1.9989 (2) |
Ba1—O1viii | 2.8269 (2) | Li1—O1vii | 1.9989 (2) |
Ba1—O1ix | 2.8269 (2) | Li1—O1xiii | 1.9989 (2) |
Ba1—O1x | 2.8269 (2) | Li1—O1xi | 1.9989 (2) |
Ba1—O1xi | 2.8269 (2) | Li1—O1xiv | 1.9989 (2) |
| | | |
O1i—Ba1—O1ii | 90.000 (4) | O1v—Ba1—O1ix | 60.000 (2) |
O1i—Ba1—O1iii | 90.000 (4) | O1v—Ba1—O1x | 120.000 (2) |
O1i—Ba1—O1 | 180 | O1v—Ba1—O1xi | 60.000 (2) |
O1i—Ba1—O1iv | 60.000 (2) | O1vi—Ba1—O1vii | 90.000 (4) |
O1i—Ba1—O1v | 60.000 (2) | O1vi—Ba1—O1viii | 60.000 (2) |
O1i—Ba1—O1vi | 120.000 (2) | O1vi—Ba1—O1ix | 120.000 (2) |
O1i—Ba1—O1vii | 120.000 (2) | O1vi—Ba1—O1x | 60.000 (2) |
O1i—Ba1—O1viii | 60.000 (2) | O1vi—Ba1—O1xi | 120.000 (2) |
O1i—Ba1—O1ix | 60.000 (2) | O1vii—Ba1—O1viii | 120.000 (2) |
O1i—Ba1—O1x | 120.000 (2) | O1vii—Ba1—O1ix | 60.000 (2) |
O1i—Ba1—O1xi | 120.000 (2) | O1vii—Ba1—O1x | 120.000 (2) |
O1ii—Ba1—O1iii | 180 | O1vii—Ba1—O1xi | 60.000 (2) |
O1ii—Ba1—O1 | 90.000 (4) | O1viii—Ba1—O1ix | 90.000 (4) |
O1ii—Ba1—O1iv | 120.000 (2) | O1viii—Ba1—O1x | 90.000 (4) |
O1ii—Ba1—O1v | 120.000 (2) | O1viii—Ba1—O1xi | 180 |
O1ii—Ba1—O1vi | 60.000 (2) | O1ix—Ba1—O1x | 180 |
O1ii—Ba1—O1vii | 60.000 (2) | O1ix—Ba1—O1xi | 90.000 (4) |
O1ii—Ba1—O1viii | 60.000 (2) | O1x—Ba1—O1xi | 90.000 (4) |
O1ii—Ba1—O1ix | 60.000 (2) | F1—Li1—F1xii | 180 |
O1ii—Ba1—O1x | 120.000 (2) | F1—Li1—F1vii | 90 |
O1ii—Ba1—O1xi | 120.000 (2) | F1—Li1—F1xiii | 90 |
O1iii—Ba1—O1 | 90.000 (4) | F1—Li1—F1xi | 90 |
O1iii—Ba1—O1iv | 60.000 (2) | F1—Li1—F1xiv | 90 |
O1iii—Ba1—O1v | 60.000 (2) | F1xii—Li1—F1vii | 90 |
O1iii—Ba1—O1vi | 120.000 (2) | F1xii—Li1—F1xiii | 90 |
O1iii—Ba1—O1vii | 120.000 (2) | F1xii—Li1—F1xi | 90 |
O1iii—Ba1—O1viii | 120.000 (2) | F1xii—Li1—F1xiv | 90 |
O1iii—Ba1—O1ix | 120.000 (2) | F1vii—Li1—F1xiii | 180 |
O1iii—Ba1—O1x | 60.000 (2) | F1vii—Li1—F1xi | 90 |
O1iii—Ba1—O1xi | 60.000 (2) | F1vii—Li1—F1xiv | 90 |
O1—Ba1—O1iv | 120.000 (2) | F1xiii—Li1—F1xi | 90 |
O1—Ba1—O1v | 120.000 (2) | F1xiii—Li1—F1xiv | 90 |
O1—Ba1—O1vi | 60.000 (2) | F1xi—Li1—F1xiv | 180 |
O1—Ba1—O1vii | 60.000 (2) | O1—Li1—O1xii | 180 |
O1—Ba1—O1viii | 120.000 (2) | O1—Li1—O1vii | 90 |
O1—Ba1—O1ix | 120.000 (2) | O1—Li1—O1xiii | 90 |
O1—Ba1—O1x | 60.000 (2) | O1—Li1—O1xi | 90 |
O1—Ba1—O1xi | 60.000 (2) | O1—Li1—O1xiv | 90 |
O1iv—Ba1—O1v | 90.000 (4) | O1xii—Li1—O1vii | 90 |
O1iv—Ba1—O1vi | 90.000 (4) | O1xii—Li1—O1xiii | 90 |
O1iv—Ba1—O1vii | 180 | O1xii—Li1—O1xi | 90 |
O1iv—Ba1—O1viii | 60.000 (2) | O1xii—Li1—O1xiv | 90 |
O1iv—Ba1—O1ix | 120.000 (2) | O1vii—Li1—O1xiii | 180 |
O1iv—Ba1—O1x | 60.000 (2) | O1vii—Li1—O1xi | 90 |
O1iv—Ba1—O1xi | 120.000 (2) | O1vii—Li1—O1xiv | 90 |
O1v—Ba1—O1vi | 180 | O1xiii—Li1—O1xi | 90 |
O1v—Ba1—O1vii | 90.000 (4) | O1xiii—Li1—O1xiv | 90 |
O1v—Ba1—O1viii | 120.000 (2) | O1xi—Li1—O1xiv | 180 |
Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) z, x−1, y−1; (v) z, x−1, y; (vi) z, x, y−1; (vii) z, x, y; (viii) y−1, z, x−1; (ix) y−1, z, x; (x) y, z, x−1; (xi) y, z, x; (xii) x, y, z+1; (xiii) z+1, x, y; (xiv) y, z+1, x. |
barium lithium fluoride oxide (BaLiF3-412C)
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Crystal data top
BaLiF2.80O0.10 | Dx = 5.011 Mg m−3 |
Mr = 199.1 | Neutron radiation, λ = 0.83860 Å |
Cubic, Pm3m | Cell parameters from 120 reflections |
Hall symbol: -P 4 2 3 | θ = 6.0–48.5° |
a = 4.0406 (2) Å | µ = 0.05 mm−1 |
V = 65.97 (1) Å3 | T = 685 K |
Z = 1 | Cube, colourless |
F(000) = 19.582 | 5.00 × 5.00 × 5.00 mm |
Data collection top
D9 position-sensitive detector diffractometer | 68 independent reflections |
Radiation source: nuclear reactor, ILL high-flux reactor, beam H3 | 67 reflections with I > 2σ(I) |
Cu 220 monochromator | Rint = 0.020 |
Detector resolution: 0.5 pixels mm-1 | θmax = 49.7°, θmin = 6.0° |
ω and ω–2θ scans | h = 0→7 |
Absorption correction: gaussian Jana2006 (Petříček et al., 2014) | k = 0→7 |
Tmin = 0.975, Tmax = 0.978 | l = 0→7 |
286 measured reflections | |
Refinement top
Refinement on F2 | 3 constraints |
Least-squares matrix: full | Primary atom site location: iterative |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0013075456I2) |
wR(F2) = 0.038 | (Δ/σ)max < 0.001 |
S = 0.85 | Δρmax = 0.13 e Å−3 |
68 reflections | Δρmin = −0.12 e Å−3 |
7 parameters | Extinction correction: SHELXL-2017/1 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 5.0 (3) |
Special details top
Refinement. Substitutionally disordered fluoride and oxide ions were constrained
to have the same ADP. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0 | 0 | 0 | 0.01899 (9) | |
Li1 | 0.5 | 0.5 | 0.5 | 0.02730 (18) | |
F1 | 0.5 | 0.5 | 0 | 0.02823 (12) | 0.9333 |
O1 | 0.5 | 0.5 | 0 | 0.02823 (12) | 0.0333 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01899 (15) | 0.01899 (15) | 0.01899 (15) | 0 | 0 | 0 |
Li1 | 0.0273 (3) | 0.0273 (3) | 0.0273 (3) | 0 | 0 | 0 |
F1 | 0.0326 (2) | 0.0326 (2) | 0.01947 (17) | 0 | 0 | 0 |
O1 | 0.0326 (2) | 0.0326 (2) | 0.01947 (17) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Ba1—O1i | 2.8571 (2) | Li1—F1 | 2.0203 (2) |
Ba1—O1ii | 2.8571 (2) | Li1—F1xii | 2.0203 (2) |
Ba1—O1iii | 2.8571 (2) | Li1—F1vii | 2.0203 (2) |
Ba1—O1 | 2.8571 (2) | Li1—F1xiii | 2.0203 (2) |
Ba1—O1iv | 2.8571 (2) | Li1—F1xi | 2.0203 (2) |
Ba1—O1v | 2.8571 (2) | Li1—F1xiv | 2.0203 (2) |
Ba1—O1vi | 2.8571 (2) | Li1—O1 | 2.0203 (2) |
Ba1—O1vii | 2.8571 (2) | Li1—O1xii | 2.0203 (2) |
Ba1—O1viii | 2.8571 (2) | Li1—O1vii | 2.0203 (2) |
Ba1—O1ix | 2.8571 (2) | Li1—O1xiii | 2.0203 (2) |
Ba1—O1x | 2.8571 (2) | Li1—O1xi | 2.0203 (2) |
Ba1—O1xi | 2.8571 (2) | Li1—O1xiv | 2.0203 (2) |
| | | |
O1i—Ba1—O1ii | 90.000 (4) | F1—Li1—F1xii | 180 |
O1i—Ba1—O1iii | 90.000 (4) | F1—Li1—F1vii | 90 |
O1i—Ba1—O1 | 180 | F1—Li1—F1xiii | 90 |
O1i—Ba1—O1iv | 60.000 (2) | F1—Li1—F1xi | 90 |
O1i—Ba1—O1v | 60.000 (2) | F1—Li1—F1xiv | 90 |
O1i—Ba1—O1vi | 120.000 (2) | F1—Li1—O1 | 0 |
O1i—Ba1—O1vii | 120.000 (2) | F1—Li1—O1xii | 180 |
O1i—Ba1—O1viii | 60.000 (2) | F1—Li1—O1vii | 90 |
O1i—Ba1—O1ix | 60.000 (2) | F1—Li1—O1xiii | 90 |
O1i—Ba1—O1x | 120.000 (2) | F1—Li1—O1xi | 90 |
O1i—Ba1—O1xi | 120.000 (2) | F1—Li1—O1xiv | 90 |
O1ii—Ba1—O1iii | 180 | F1xii—Li1—F1vii | 90 |
O1ii—Ba1—O1 | 90.000 (4) | F1xii—Li1—F1xiii | 90 |
O1ii—Ba1—O1iv | 120.000 (2) | F1xii—Li1—F1xi | 90 |
O1ii—Ba1—O1v | 120.000 (2) | F1xii—Li1—F1xiv | 90 |
O1ii—Ba1—O1vi | 60.000 (2) | F1xii—Li1—O1 | 180 |
O1ii—Ba1—O1vii | 60.000 (2) | F1xii—Li1—O1xii | 0 |
O1ii—Ba1—O1viii | 60.000 (2) | F1xii—Li1—O1vii | 90 |
O1ii—Ba1—O1ix | 60.000 (2) | F1xii—Li1—O1xiii | 90 |
O1ii—Ba1—O1x | 120.000 (2) | F1xii—Li1—O1xi | 90 |
O1ii—Ba1—O1xi | 120.000 (2) | F1xii—Li1—O1xiv | 90 |
O1iii—Ba1—O1 | 90.000 (4) | F1vii—Li1—F1xiii | 180 |
O1iii—Ba1—O1iv | 60.000 (2) | F1vii—Li1—F1xi | 90 |
O1iii—Ba1—O1v | 60.000 (2) | F1vii—Li1—F1xiv | 90 |
O1iii—Ba1—O1vi | 120.000 (2) | F1vii—Li1—O1 | 90 |
O1iii—Ba1—O1vii | 120.000 (2) | F1vii—Li1—O1xii | 90 |
O1iii—Ba1—O1viii | 120.000 (2) | F1vii—Li1—O1vii | 0 |
O1iii—Ba1—O1ix | 120.000 (2) | F1vii—Li1—O1xiii | 180 |
O1iii—Ba1—O1x | 60.000 (2) | F1vii—Li1—O1xi | 90 |
O1iii—Ba1—O1xi | 60.000 (2) | F1vii—Li1—O1xiv | 90 |
O1—Ba1—O1iv | 120.000 (2) | F1xiii—Li1—F1xi | 90 |
O1—Ba1—O1v | 120.000 (2) | F1xiii—Li1—F1xiv | 90 |
O1—Ba1—O1vi | 60.000 (2) | F1xiii—Li1—O1 | 90 |
O1—Ba1—O1vii | 60.000 (2) | F1xiii—Li1—O1xii | 90 |
O1—Ba1—O1viii | 120.000 (2) | F1xiii—Li1—O1vii | 180 |
O1—Ba1—O1ix | 120.000 (2) | F1xiii—Li1—O1xiii | 0 |
O1—Ba1—O1x | 60.000 (2) | F1xiii—Li1—O1xi | 90 |
O1—Ba1—O1xi | 60.000 (2) | F1xiii—Li1—O1xiv | 90 |
O1iv—Ba1—O1v | 90.000 (4) | F1xi—Li1—F1xiv | 180 |
O1iv—Ba1—O1vi | 90.000 (4) | F1xi—Li1—O1 | 90 |
O1iv—Ba1—O1vii | 180 | F1xi—Li1—O1xii | 90 |
O1iv—Ba1—O1viii | 60.000 (2) | F1xi—Li1—O1vii | 90 |
O1iv—Ba1—O1ix | 120.000 (2) | F1xi—Li1—O1xiii | 90 |
O1iv—Ba1—O1x | 60.000 (2) | F1xi—Li1—O1xi | 0 |
O1iv—Ba1—O1xi | 120.000 (2) | F1xi—Li1—O1xiv | 180 |
O1v—Ba1—O1vi | 180 | F1xiv—Li1—O1 | 90 |
O1v—Ba1—O1vii | 90.000 (4) | F1xiv—Li1—O1xii | 90 |
O1v—Ba1—O1viii | 120.000 (2) | F1xiv—Li1—O1vii | 90 |
O1v—Ba1—O1ix | 60.000 (2) | F1xiv—Li1—O1xiii | 90 |
O1v—Ba1—O1x | 120.000 (2) | F1xiv—Li1—O1xi | 180 |
O1v—Ba1—O1xi | 60.000 (2) | F1xiv—Li1—O1xiv | 0 |
O1vi—Ba1—O1vii | 90.000 (4) | O1—Li1—O1xii | 180 |
O1vi—Ba1—O1viii | 60.000 (2) | O1—Li1—O1vii | 90 |
O1vi—Ba1—O1ix | 120.000 (2) | O1—Li1—O1xiii | 90 |
O1vi—Ba1—O1x | 60.000 (2) | O1—Li1—O1xi | 90 |
O1vi—Ba1—O1xi | 120.000 (2) | O1—Li1—O1xiv | 90 |
O1vii—Ba1—O1viii | 120.000 (2) | O1xii—Li1—O1vii | 90 |
O1vii—Ba1—O1ix | 60.000 (2) | O1xii—Li1—O1xiii | 90 |
O1vii—Ba1—O1x | 120.000 (2) | O1xii—Li1—O1xi | 90 |
O1vii—Ba1—O1xi | 60.000 (2) | O1xii—Li1—O1xiv | 90 |
O1viii—Ba1—O1ix | 90.000 (4) | O1vii—Li1—O1xiii | 180 |
O1viii—Ba1—O1x | 90.000 (4) | O1vii—Li1—O1xi | 90 |
O1viii—Ba1—O1xi | 180 | O1vii—Li1—O1xiv | 90 |
O1ix—Ba1—O1x | 180 | O1xiii—Li1—O1xi | 90 |
O1ix—Ba1—O1xi | 90.000 (4) | O1xiii—Li1—O1xiv | 90 |
O1x—Ba1—O1xi | 90.000 (4) | O1xi—Li1—O1xiv | 180 |
Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) z, x−1, y−1; (v) z, x−1, y; (vi) z, x, y−1; (vii) z, x, y; (viii) y−1, z, x−1; (ix) y−1, z, x; (x) y, z, x−1; (xi) y, z, x; (xii) x, y, z+1; (xiii) z+1, x, y; (xiv) y, z+1, x. |
barium lithium fluoride oxide (BaLiF3-555C)
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Crystal data top
BaLiF2.80O0.10 | Dx = 4.947 Mg m−3 |
Mr = 199.1 | Neutron radiation, λ = 0.83860 Å |
Cubic, Pm3m | Cell parameters from 103 reflections |
Hall symbol: -P 4 2 3 | θ = 6.0–43.3° |
a = 4.0581 (3) Å | µ = 0.05 mm−1 |
V = 66.83 (2) Å3 | T = 827 K |
Z = 1 | Cube, colourless |
F(000) = 19.582 | 5.00 × 5.00 × 5.00 mm |
Data collection top
D9 position-sensitive detector diffractometer | 82 independent reflections |
Radiation source: nuclear reactor, ILL high-flux reactor, beam H3 | 74 reflections with I > 2σ(I) |
Cu 220 monochromator | Rint = 0.023 |
Detector resolution: 0.5 pixels mm-1 | θmax = 56.4°, θmin = 5.9° |
ω and ω–2θ scans | h = −4→8 |
Absorption correction: gaussian Jana2006 (Petříček et al., 2014) | k = −4→8 |
Tmin = 0.976, Tmax = 0.979 | l = 0→8 |
362 measured reflections | |
Refinement top
Refinement on F2 | 3 constraints |
Least-squares matrix: full | Primary atom site location: iterative |
R[F2 > 2σ(F2)] = 0.015 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0015539365I2) |
wR(F2) = 0.054 | (Δ/σ)max < 0.001 |
S = 1.02 | Δρmax = 0.12 e Å−3 |
82 reflections | Δρmin = −0.20 e Å−3 |
7 parameters | Extinction correction: SHELXL-2017/1 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 5.3 (4) |
Special details top
Refinement. Substitutionally disordered fluoride and oxide ions were constrained
to have the same ADP. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0 | 0 | 0 | 0.02452 (11) | |
Li1 | 0.5 | 0.5 | 0.5 | 0.0342 (2) | |
F1 | 0.5 | 0.5 | 0 | 0.03558 (15) | 0.9333 |
O1 | 0.5 | 0.5 | 0 | 0.03558 (15) | 0.0333 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.02452 (19) | 0.02452 (19) | 0.02452 (19) | 0 | 0 | 0 |
Li1 | 0.0342 (4) | 0.0342 (4) | 0.0342 (4) | 0 | 0 | 0 |
F1 | 0.0413 (2) | 0.0413 (2) | 0.0242 (3) | 0 | 0 | 0 |
O1 | 0.0413 (2) | 0.0413 (2) | 0.0242 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Ba1—O1i | 2.8695 (3) | Ba1—O1ix | 2.8695 (3) |
Ba1—O1ii | 2.8695 (3) | Ba1—O1x | 2.8695 (3) |
Ba1—O1iii | 2.8695 (3) | Ba1—O1xi | 2.8695 (3) |
Ba1—O1 | 2.8695 (3) | Li1—O1 | 2.0291 (3) |
Ba1—O1iv | 2.8695 (3) | Li1—O1xii | 2.0291 (3) |
Ba1—O1v | 2.8695 (3) | Li1—O1vii | 2.0291 (3) |
Ba1—O1vi | 2.8695 (3) | Li1—O1xiii | 2.0291 (3) |
Ba1—O1vii | 2.8695 (3) | Li1—O1xi | 2.0291 (3) |
Ba1—O1viii | 2.8695 (3) | Li1—O1xiv | 2.0291 (3) |
| | | |
O1i—Ba1—O1ii | 90.000 (6) | O1iv—Ba1—O1viii | 60.000 (3) |
O1i—Ba1—O1iii | 90.000 (6) | O1iv—Ba1—O1ix | 120.000 (3) |
O1i—Ba1—O1 | 180 | O1iv—Ba1—O1x | 60.000 (3) |
O1i—Ba1—O1iv | 60.000 (3) | O1iv—Ba1—O1xi | 120.000 (3) |
O1i—Ba1—O1v | 60.000 (3) | O1v—Ba1—O1vi | 180 |
O1i—Ba1—O1vi | 120.000 (3) | O1v—Ba1—O1vii | 90.000 (6) |
O1i—Ba1—O1vii | 120.000 (3) | O1v—Ba1—O1viii | 120.000 (3) |
O1i—Ba1—O1viii | 60.000 (3) | O1v—Ba1—O1ix | 60.000 (3) |
O1i—Ba1—O1ix | 60.000 (3) | O1v—Ba1—O1x | 120.000 (3) |
O1i—Ba1—O1x | 120.000 (3) | O1v—Ba1—O1xi | 60.000 (3) |
O1i—Ba1—O1xi | 120.000 (3) | O1vi—Ba1—O1vii | 90.000 (6) |
O1ii—Ba1—O1iii | 180 | O1vi—Ba1—O1viii | 60.000 (3) |
O1ii—Ba1—O1 | 90.000 (6) | O1vi—Ba1—O1ix | 120.000 (3) |
O1ii—Ba1—O1iv | 120.000 (3) | O1vi—Ba1—O1x | 60.000 (3) |
O1ii—Ba1—O1v | 120.000 (3) | O1vi—Ba1—O1xi | 120.000 (3) |
O1ii—Ba1—O1vi | 60.000 (3) | O1vii—Ba1—O1viii | 120.000 (3) |
O1ii—Ba1—O1vii | 60.000 (3) | O1vii—Ba1—O1ix | 60.000 (3) |
O1ii—Ba1—O1viii | 60.000 (3) | O1vii—Ba1—O1x | 120.000 (3) |
O1ii—Ba1—O1ix | 60.000 (3) | O1vii—Ba1—O1xi | 60.000 (3) |
O1ii—Ba1—O1x | 120.000 (3) | O1viii—Ba1—O1ix | 90.000 (6) |
O1ii—Ba1—O1xi | 120.000 (3) | O1viii—Ba1—O1x | 90.000 (6) |
O1iii—Ba1—O1 | 90.000 (6) | O1viii—Ba1—O1xi | 180 |
O1iii—Ba1—O1iv | 60.000 (3) | O1ix—Ba1—O1x | 180 |
O1iii—Ba1—O1v | 60.000 (3) | O1ix—Ba1—O1xi | 90.000 (6) |
O1iii—Ba1—O1vi | 120.000 (3) | O1x—Ba1—O1xi | 90.000 (6) |
O1iii—Ba1—O1vii | 120.000 (3) | O1—Li1—O1xii | 180 |
O1iii—Ba1—O1viii | 120.000 (3) | O1—Li1—O1vii | 90 |
O1iii—Ba1—O1ix | 120.000 (3) | O1—Li1—O1xiii | 90 |
O1iii—Ba1—O1x | 60.000 (3) | O1—Li1—O1xi | 90 |
O1iii—Ba1—O1xi | 60.000 (3) | O1—Li1—O1xiv | 90 |
O1—Ba1—O1iv | 120.000 (3) | O1xii—Li1—O1vii | 90 |
O1—Ba1—O1v | 120.000 (3) | O1xii—Li1—O1xiii | 90 |
O1—Ba1—O1vi | 60.000 (3) | O1xii—Li1—O1xi | 90 |
O1—Ba1—O1vii | 60.000 (3) | O1xii—Li1—O1xiv | 90 |
O1—Ba1—O1viii | 120.000 (3) | O1vii—Li1—O1xiii | 180 |
O1—Ba1—O1ix | 120.000 (3) | O1vii—Li1—O1xi | 90 |
O1—Ba1—O1x | 60.000 (3) | O1vii—Li1—O1xiv | 90 |
O1—Ba1—O1xi | 60.000 (3) | O1xiii—Li1—O1xi | 90 |
O1iv—Ba1—O1v | 90.000 (6) | O1xiii—Li1—O1xiv | 90 |
O1iv—Ba1—O1vi | 90.000 (6) | O1xi—Li1—O1xiv | 180 |
O1iv—Ba1—O1vii | 180 | | |
Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) z, x−1, y−1; (v) z, x−1, y; (vi) z, x, y−1; (vii) z, x, y; (viii) y−1, z, x−1; (ix) y−1, z, x; (x) y, z, x−1; (xi) y, z, x; (xii) x, y, z+1; (xiii) z+1, x, y; (xiv) y, z+1, x. |
barium lithium fluoride oxide (BaLiF3-636C)
top
Crystal data top
BaLiF2.80O0.10 | Dx = 4.881 Mg m−3 |
Mr = 199.1 | Neutron radiation, λ = 0.83860 Å |
Cubic, Pm3m | Cell parameters from 628 reflections |
Hall symbol: -P 4 2 3 | θ = 5.9–47.3° |
a = 4.0763 (4) Å | T = 909 K |
V = 67.73 (2) Å3 | Cube, colourless |
Z = 1 | 5.00 × 5.00 × 5.00 mm |
F(000) = 19.581 | |
Data collection top
D9 position-sensitive detector diffractometer | 78 independent reflections |
Radiation source: nuclear reactor, ILL high-flux reactor, beam H3 | 70 reflections with I > 2σ(I) |
Cu 220 monochromator | Rint = 0.021 |
Detector resolution: 0.5 pixels mm-1 | θmax = 56.0°, θmin = 5.9° |
ω and ω–2θ scans | h = −4→8 |
Absorption correction: gaussian Jana2006 (Petříček et al., 2014) | k = −4→8 |
Tmin = 0.976, Tmax = 0.979 | l = 0→8 |
343 measured reflections | |
Refinement top
Refinement on F2 | 3 constraints |
Least-squares matrix: full | Primary atom site location: iterative |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0010394176I2) |
wR(F2) = 0.045 | (Δ/σ)max < 0.001 |
S = 0.98 | Δρmax = 0.08 e Å−3 |
78 reflections | Δρmin = −0.13 e Å−3 |
7 parameters | Extinction correction: SHELXL-2017/1 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 4.6 (3) |
Special details top
Refinement. Substitutionally disordered fluoride and oxide ions were constrained
to have the same ADP. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0 | 0 | 0 | 0.02649 (10) | |
Li1 | 0.5 | 0.5 | 0.5 | 0.0368 (2) | |
F1 | 0.5 | 0.5 | 0 | 0.03918 (12) | 0.9333 |
O1 | 0.5 | 0.5 | 0 | 0.03918 (12) | 0.0333 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.02649 (17) | 0.02649 (17) | 0.02649 (17) | 0 | 0 | 0 |
Li1 | 0.0368 (4) | 0.0368 (4) | 0.0368 (4) | 0 | 0 | 0 |
F1 | 0.0451 (2) | 0.0451 (2) | 0.02737 (19) | 0 | 0 | 0 |
O1 | 0.0451 (2) | 0.0451 (2) | 0.02737 (19) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Ba1—F1i | 2.8824 (4) | Ba1—O1vi | 2.8824 (4) |
Ba1—F1ii | 2.8824 (4) | Ba1—O1vii | 2.8824 (4) |
Ba1—F1iii | 2.8824 (4) | Ba1—O1viii | 2.8824 (4) |
Ba1—F1 | 2.8824 (4) | Ba1—O1ix | 2.8824 (4) |
Ba1—F1iv | 2.8824 (4) | Ba1—O1x | 2.8824 (4) |
Ba1—F1v | 2.8824 (4) | Ba1—O1xi | 2.8824 (4) |
Ba1—F1vi | 2.8824 (4) | Li1—F1 | 2.0382 (4) |
Ba1—F1vii | 2.8824 (4) | Li1—F1xii | 2.0382 (4) |
Ba1—F1viii | 2.8824 (4) | Li1—F1vii | 2.0382 (4) |
Ba1—F1ix | 2.8824 (4) | Li1—F1xiii | 2.0382 (4) |
Ba1—F1x | 2.8824 (4) | Li1—F1xi | 2.0382 (4) |
Ba1—F1xi | 2.8824 (4) | Li1—F1xiv | 2.0382 (4) |
Ba1—O1i | 2.8824 (4) | Li1—O1 | 2.0382 (4) |
Ba1—O1ii | 2.8824 (4) | Li1—O1xii | 2.0382 (4) |
Ba1—O1iii | 2.8824 (4) | Li1—O1vii | 2.0382 (4) |
Ba1—O1 | 2.8824 (4) | Li1—O1xiii | 2.0382 (4) |
Ba1—O1iv | 2.8824 (4) | Li1—O1xi | 2.0382 (4) |
Ba1—O1v | 2.8824 (4) | Li1—O1xiv | 2.0382 (4) |
| | | |
F1i—Ba1—F1ii | 90.000 (8) | O1ii—Ba1—O1vi | 60.000 (4) |
F1i—Ba1—F1iii | 90.000 (8) | O1ii—Ba1—O1vii | 60.000 (4) |
F1i—Ba1—F1 | 180 | O1ii—Ba1—O1viii | 60.000 (4) |
F1i—Ba1—F1iv | 60.000 (4) | O1ii—Ba1—O1ix | 60.000 (4) |
F1i—Ba1—F1v | 60.000 (4) | O1ii—Ba1—O1x | 120.000 (4) |
F1i—Ba1—F1vi | 120.000 (4) | O1ii—Ba1—O1xi | 120.000 (4) |
F1i—Ba1—F1vii | 120.000 (4) | O1iii—Ba1—O1 | 90.000 (8) |
F1i—Ba1—F1viii | 60.000 (4) | O1iii—Ba1—O1iv | 60.000 (4) |
F1i—Ba1—F1ix | 60.000 (4) | O1iii—Ba1—O1v | 60.000 (4) |
F1i—Ba1—F1x | 120.000 (4) | O1iii—Ba1—O1vi | 120.000 (4) |
F1i—Ba1—F1xi | 120.000 (4) | O1iii—Ba1—O1vii | 120.000 (4) |
F1ii—Ba1—F1iii | 180 | O1iii—Ba1—O1viii | 120.000 (4) |
F1ii—Ba1—F1 | 90.000 (8) | O1iii—Ba1—O1ix | 120.000 (4) |
F1ii—Ba1—F1iv | 120.000 (4) | O1iii—Ba1—O1x | 60.000 (4) |
F1ii—Ba1—F1v | 120.000 (4) | O1iii—Ba1—O1xi | 60.000 (4) |
F1ii—Ba1—F1vi | 60.000 (4) | O1—Ba1—O1iv | 120.000 (4) |
F1ii—Ba1—F1vii | 60.000 (4) | O1—Ba1—O1v | 120.000 (4) |
F1ii—Ba1—F1viii | 60.000 (4) | O1—Ba1—O1vi | 60.000 (4) |
F1ii—Ba1—F1ix | 60.000 (4) | O1—Ba1—O1vii | 60.000 (4) |
F1ii—Ba1—F1x | 120.000 (4) | O1—Ba1—O1viii | 120.000 (4) |
F1ii—Ba1—F1xi | 120.000 (4) | O1—Ba1—O1ix | 120.000 (4) |
F1iii—Ba1—F1 | 90.000 (8) | O1—Ba1—O1x | 60.000 (4) |
F1iii—Ba1—F1iv | 60.000 (4) | O1—Ba1—O1xi | 60.000 (4) |
F1iii—Ba1—F1v | 60.000 (4) | O1iv—Ba1—O1v | 90.000 (8) |
F1iii—Ba1—F1vi | 120.000 (4) | O1iv—Ba1—O1vi | 90.000 (8) |
F1iii—Ba1—F1vii | 120.000 (4) | O1iv—Ba1—O1vii | 180 |
F1iii—Ba1—F1viii | 120.000 (4) | O1iv—Ba1—O1viii | 60.000 (4) |
F1iii—Ba1—F1ix | 120.000 (4) | O1iv—Ba1—O1ix | 120.000 (4) |
F1iii—Ba1—F1x | 60.000 (4) | O1iv—Ba1—O1x | 60.000 (4) |
F1iii—Ba1—F1xi | 60.000 (4) | O1iv—Ba1—O1xi | 120.000 (4) |
F1—Ba1—F1iv | 120.000 (4) | O1v—Ba1—O1vi | 180 |
F1—Ba1—F1v | 120.000 (4) | O1v—Ba1—O1vii | 90.000 (8) |
F1—Ba1—F1vi | 60.000 (4) | O1v—Ba1—O1viii | 120.000 (4) |
F1—Ba1—F1vii | 60.000 (4) | O1v—Ba1—O1ix | 60.000 (4) |
F1—Ba1—F1viii | 120.000 (4) | O1v—Ba1—O1x | 120.000 (4) |
F1—Ba1—F1ix | 120.000 (4) | O1v—Ba1—O1xi | 60.000 (4) |
F1—Ba1—F1x | 60.000 (4) | O1vi—Ba1—O1vii | 90.000 (8) |
F1—Ba1—F1xi | 60.000 (4) | O1vi—Ba1—O1viii | 60.000 (4) |
F1iv—Ba1—F1v | 90.000 (8) | O1vi—Ba1—O1ix | 120.000 (4) |
F1iv—Ba1—F1vi | 90.000 (8) | O1vi—Ba1—O1x | 60.000 (4) |
F1iv—Ba1—F1vii | 180 | O1vi—Ba1—O1xi | 120.000 (4) |
F1iv—Ba1—F1viii | 60.000 (4) | O1vii—Ba1—O1viii | 120.000 (4) |
F1iv—Ba1—F1ix | 120.000 (4) | O1vii—Ba1—O1ix | 60.000 (4) |
F1iv—Ba1—F1x | 60.000 (4) | O1vii—Ba1—O1x | 120.000 (4) |
F1iv—Ba1—F1xi | 120.000 (4) | O1vii—Ba1—O1xi | 60.000 (4) |
F1v—Ba1—F1vi | 180 | O1viii—Ba1—O1ix | 90.000 (8) |
F1v—Ba1—F1vii | 90.000 (8) | O1viii—Ba1—O1x | 90.000 (8) |
F1v—Ba1—F1viii | 120.000 (4) | O1viii—Ba1—O1xi | 180 |
F1v—Ba1—F1ix | 60.000 (4) | O1ix—Ba1—O1x | 180 |
F1v—Ba1—F1x | 120.000 (4) | O1ix—Ba1—O1xi | 90.000 (8) |
F1v—Ba1—F1xi | 60.000 (4) | O1x—Ba1—O1xi | 90.000 (8) |
F1vi—Ba1—F1vii | 90.000 (8) | F1—Li1—F1xii | 180 |
F1vi—Ba1—F1viii | 60.000 (4) | F1—Li1—F1vii | 90 |
F1vi—Ba1—F1ix | 120.000 (4) | F1—Li1—F1xiii | 90 |
F1vi—Ba1—F1x | 60.000 (4) | F1—Li1—F1xi | 90 |
F1vi—Ba1—F1xi | 120.000 (4) | F1—Li1—F1xiv | 90 |
F1vii—Ba1—F1viii | 120.000 (4) | F1xii—Li1—F1vii | 90 |
F1vii—Ba1—F1ix | 60.000 (4) | F1xii—Li1—F1xiii | 90 |
F1vii—Ba1—F1x | 120.000 (4) | F1xii—Li1—F1xi | 90 |
F1vii—Ba1—F1xi | 60.000 (4) | F1xii—Li1—F1xiv | 90 |
F1viii—Ba1—F1ix | 90.000 (8) | F1vii—Li1—F1xiii | 180 |
F1viii—Ba1—F1x | 90.000 (8) | F1vii—Li1—F1xi | 90 |
F1viii—Ba1—F1xi | 180 | F1vii—Li1—F1xiv | 90 |
F1ix—Ba1—F1x | 180 | F1xiii—Li1—F1xi | 90 |
F1ix—Ba1—F1xi | 90.000 (8) | F1xiii—Li1—F1xiv | 90 |
F1x—Ba1—F1xi | 90.000 (8) | F1xi—Li1—F1xiv | 180 |
O1i—Ba1—O1ii | 90.000 (8) | O1—Li1—O1xii | 180 |
O1i—Ba1—O1iii | 90.000 (8) | O1—Li1—O1vii | 90 |
O1i—Ba1—O1 | 180 | O1—Li1—O1xiii | 90 |
O1i—Ba1—O1iv | 60.000 (4) | O1—Li1—O1xi | 90 |
O1i—Ba1—O1v | 60.000 (4) | O1—Li1—O1xiv | 90 |
O1i—Ba1—O1vi | 120.000 (4) | O1xii—Li1—O1vii | 90 |
O1i—Ba1—O1vii | 120.000 (4) | O1xii—Li1—O1xiii | 90 |
O1i—Ba1—O1viii | 60.000 (4) | O1xii—Li1—O1xi | 90 |
O1i—Ba1—O1ix | 60.000 (4) | O1xii—Li1—O1xiv | 90 |
O1i—Ba1—O1x | 120.000 (4) | O1vii—Li1—O1xiii | 180 |
O1i—Ba1—O1xi | 120.000 (4) | O1vii—Li1—O1xi | 90 |
O1ii—Ba1—O1iii | 180 | O1vii—Li1—O1xiv | 90 |
O1ii—Ba1—O1 | 90.000 (8) | O1xiii—Li1—O1xi | 90 |
O1ii—Ba1—O1iv | 120.000 (4) | O1xiii—Li1—O1xiv | 90 |
O1ii—Ba1—O1v | 120.000 (4) | O1xi—Li1—O1xiv | 180 |
Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) z, x−1, y−1; (v) z, x−1, y; (vi) z, x, y−1; (vii) z, x, y; (viii) y−1, z, x−1; (ix) y−1, z, x; (x) y, z, x−1; (xi) y, z, x; (xii) x, y, z+1; (xiii) z+1, x, y; (xiv) y, z+1, x. |
barium lithium fluoride oxide (BaLiF3-XRD)
top
Crystal data top
BaLiF2.80O0.10 | Dx = 5.177 Mg m−3 |
Mr = 199.1 | Mo Kα radiation, λ = 0.71075 Å |
Cubic, Pm3m | Cell parameters from 3487 reflections |
Hall symbol: -P 4 2 3 | θ = 5.1–30.2° |
a = 3.9970 (8) Å | µ = 15.35 mm−1 |
V = 63.86 (4) Å3 | T = 279 K |
Z = 1 | Shard, colourless |
F(000) = 85 | 0.33 × 0.21 × 0.10 mm |
Data collection top
Bruker D8 VENTURE diffractometer | 34 independent reflections |
Radiation source: X-ray tube | 34 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.057 |
Detector resolution: 7.376 pixels mm-1 | θmax = 30.2°, θmin = 5.1° |
φ and ω scans | h = −5→5 |
Absorption correction: numerical SADABS 2014/5 (Bruker, 2001) | k = −5→5 |
Tmin = 0.020, Tmax = 0.089 | l = −5→5 |
2602 measured reflections | |
Refinement top
Refinement on F2 | 2 constraints |
Least-squares matrix: full | Primary atom site location: iterative |
R[F2 > 2σ(F2)] = 0.010 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004177936I2) |
wR(F2) = 0.023 | (Δ/σ)max < 0.001 |
S = 1.09 | Δρmax = 0.73 e Å−3 |
34 reflections | Δρmin = −0.50 e Å−3 |
6 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 5300 (500) |
Special details top
Experimental. The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 3.996 3.997 3.998 89.999 89.987 90.014 |
Refinement. Substitutionally disordered fluoride and oxide ions were constrained
to have the same ADP. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0 | 0 | 0 | 0.0076 (3) | |
F1 | 0.5 | 0 | 0.5 | 0.0124 (9) | 0.9333 |
O1 | 0.5 | 0 | 0.5 | 0.0124 (9) | 0.0333 |
Li1 | 0.5 | 0.5 | 0.5 | 0.012 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.0076 (6) | 0.0076 (6) | 0.0076 (6) | 0 | 0 | 0 |
F1 | 0.0139 (13) | 0.0092 (19) | 0.0139 (13) | 0 | 0 | 0 |
O1 | 0.0139 (13) | 0.0092 (19) | 0.0139 (13) | 0 | 0 | 0 |
Li1 | 0.012 (4) | 0.012 (4) | 0.012 (4) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Ba1—O1i | 2.8263 (8) | Li1—F1 | 1.9985 (8) |
Ba1—O1ii | 2.8263 (8) | Li1—F1xii | 1.9985 (8) |
Ba1—O1iii | 2.8263 (8) | Li1—F1vii | 1.9985 (8) |
Ba1—O1 | 2.8263 (8) | Li1—F1xiii | 1.9985 (8) |
Ba1—O1iv | 2.8263 (8) | Li1—F1xi | 1.9985 (8) |
Ba1—O1v | 2.8263 (8) | Li1—F1xiv | 1.9985 (8) |
Ba1—O1vi | 2.8263 (8) | Li1—O1 | 1.9985 (8) |
Ba1—O1vii | 2.8263 (8) | Li1—O1xii | 1.9985 (8) |
Ba1—O1viii | 2.8263 (8) | Li1—O1vii | 1.9985 (8) |
Ba1—O1ix | 2.8263 (8) | Li1—O1xiii | 1.9985 (8) |
Ba1—O1x | 2.8263 (8) | Li1—O1xi | 1.9985 (8) |
Ba1—O1xi | 2.8263 (8) | Li1—O1xiv | 1.9985 (8) |
| | | |
O1i—Ba1—O1ii | 90.000 (16) | O1v—Ba1—O1ix | 120.000 (8) |
O1i—Ba1—O1iii | 90.000 (16) | O1v—Ba1—O1x | 60.000 (8) |
O1i—Ba1—O1 | 180 | O1v—Ba1—O1xi | 60.000 (8) |
O1i—Ba1—O1iv | 60.000 (8) | O1vi—Ba1—O1vii | 90.000 (16) |
O1i—Ba1—O1v | 60.000 (8) | O1vi—Ba1—O1viii | 60.000 (8) |
O1i—Ba1—O1vi | 120.000 (8) | O1vi—Ba1—O1ix | 60.000 (8) |
O1i—Ba1—O1vii | 120.000 (8) | O1vi—Ba1—O1x | 120.000 (8) |
O1i—Ba1—O1viii | 60.000 (8) | O1vi—Ba1—O1xi | 120.000 (8) |
O1i—Ba1—O1ix | 120.000 (8) | O1vii—Ba1—O1viii | 120.000 (8) |
O1i—Ba1—O1x | 60.000 (8) | O1vii—Ba1—O1ix | 120.000 (8) |
O1i—Ba1—O1xi | 120.000 (8) | O1vii—Ba1—O1x | 60.000 (8) |
O1ii—Ba1—O1iii | 180 | O1vii—Ba1—O1xi | 60.000 (8) |
O1ii—Ba1—O1 | 90.000 (16) | O1viii—Ba1—O1ix | 90.000 (16) |
O1ii—Ba1—O1iv | 60.000 (8) | O1viii—Ba1—O1x | 90.000 (16) |
O1ii—Ba1—O1v | 60.000 (8) | O1viii—Ba1—O1xi | 180 |
O1ii—Ba1—O1vi | 120.000 (8) | O1ix—Ba1—O1x | 180 |
O1ii—Ba1—O1vii | 120.000 (8) | O1ix—Ba1—O1xi | 90.000 (16) |
O1ii—Ba1—O1viii | 120.000 (8) | O1x—Ba1—O1xi | 90.000 (16) |
O1ii—Ba1—O1ix | 60.000 (8) | F1—Li1—F1xii | 180 |
O1ii—Ba1—O1x | 120.000 (8) | F1—Li1—F1vii | 90 |
O1ii—Ba1—O1xi | 60.000 (8) | F1—Li1—F1xiii | 90 |
O1iii—Ba1—O1 | 90.000 (16) | F1—Li1—F1xi | 90 |
O1iii—Ba1—O1iv | 120.000 (8) | F1—Li1—F1xiv | 90 |
O1iii—Ba1—O1v | 120.000 (8) | F1xii—Li1—F1vii | 90 |
O1iii—Ba1—O1vi | 60.000 (8) | F1xii—Li1—F1xiii | 90 |
O1iii—Ba1—O1vii | 60.000 (8) | F1xii—Li1—F1xi | 90 |
O1iii—Ba1—O1viii | 60.000 (8) | F1xii—Li1—F1xiv | 90 |
O1iii—Ba1—O1ix | 120.000 (8) | F1vii—Li1—F1xiii | 180 |
O1iii—Ba1—O1x | 60.000 (8) | F1vii—Li1—F1xi | 90 |
O1iii—Ba1—O1xi | 120.000 (8) | F1vii—Li1—F1xiv | 90 |
O1—Ba1—O1iv | 120.000 (8) | F1xiii—Li1—F1xi | 90 |
O1—Ba1—O1v | 120.000 (8) | F1xiii—Li1—F1xiv | 90 |
O1—Ba1—O1vi | 60.000 (8) | F1xi—Li1—F1xiv | 180 |
O1—Ba1—O1vii | 60.000 (8) | O1—Li1—O1xii | 180 |
O1—Ba1—O1viii | 120.000 (8) | O1—Li1—O1vii | 90 |
O1—Ba1—O1ix | 60.000 (8) | O1—Li1—O1xiii | 90 |
O1—Ba1—O1x | 120.000 (8) | O1—Li1—O1xi | 90 |
O1—Ba1—O1xi | 60.000 (8) | O1—Li1—O1xiv | 90 |
O1iv—Ba1—O1v | 90.000 (16) | O1xii—Li1—O1vii | 90 |
O1iv—Ba1—O1vi | 90.000 (16) | O1xii—Li1—O1xiii | 90 |
O1iv—Ba1—O1vii | 180 | O1xii—Li1—O1xi | 90 |
O1iv—Ba1—O1viii | 60.000 (8) | O1xii—Li1—O1xiv | 90 |
O1iv—Ba1—O1ix | 60.000 (8) | O1vii—Li1—O1xiii | 180 |
O1iv—Ba1—O1x | 120.000 (8) | O1vii—Li1—O1xi | 90 |
O1iv—Ba1—O1xi | 120.000 (8) | O1vii—Li1—O1xiv | 90 |
O1v—Ba1—O1vi | 180 | O1xiii—Li1—O1xi | 90 |
O1v—Ba1—O1vii | 90.000 (16) | O1xiii—Li1—O1xiv | 90 |
O1v—Ba1—O1viii | 120.000 (8) | O1xi—Li1—O1xiv | 180 |
Symmetry codes: (i) x−1, y, z−1; (ii) x−1, y, z; (iii) x, y, z−1; (iv) z−1, x−1, y; (v) z−1, x, y; (vi) z, x−1, y; (vii) z, x, y; (viii) y, z−1, x−1; (ix) y, z−1, x; (x) y, z, x−1; (xi) y, z, x; (xii) x, y+1, z; (xiii) z, x, y+1; (xiv) y+1, z, x. |