cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191209
title: Materials Data on BaNaAlF6 by Materials Project

description: NaBaAlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.60 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one Al3+ atom.
DOI: 10.17188/1191210
title: Materials Data on NdZn(BO2)5 by Materials Project

description: NdZn(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.96 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.43 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Zn2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Zn2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two equivalent Zn2+, and one B3+ atom.
DOI: 10.17188/1191212
title: Materials Data on TbZn(BO2)5 by Materials Project

description: TbZn(B5O10) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.96 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one Zn2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+, one Zn2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, two equivalent Zn2+, and one B3+ atom.
DOI: 10.17188/1191213
title: Materials Data on Ba2LiSi3 by Materials Project

description: Ba2LiSi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Si atoms. There are a spread of Li–Ba bond distances ranging from 3.51–3.53 Å. There are one shorter (2.66 Å) and two longer (2.67 Å) Li–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted edge and face-sharing BaLi4Si8 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.51–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted edge and face-sharing BaLi2Si10 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.38–3.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms.
DOI: 10.17188/1191214
title: Materials Data on HoNi5 by Materials Project

description: HoNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.13 Å) Ho–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ho and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiHo4Ni8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1191215
title: Materials Data on KTe by Materials Project

description: KTe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are two shorter (3.62 Å) and four longer (3.66 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are four shorter (3.58 Å) and two longer (3.62 Å) K–Te bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Te1- atoms. There are one shorter (2.84 Å) and one longer (3.66 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six K1+ and one Te1- atom. The Te–Te bond length is 2.83 Å.
DOI: 10.17188/1191216
title: Materials Data on KNa2Si12(BO10)3 by Materials Project

description: KNa2Si12(BO10)3 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.04 Å. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Si4+ atom.
DOI: 10.17188/1191217
title: Materials Data on NaLiZr(Si2O5)3 by Materials Project

description: NaLiZrSi6O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 1.99 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1191231
title: Materials Data on K2LiAlF6 by Materials Project

description: K2LiAlF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of K–F bond distances ranging from 2.78–3.10 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four AlF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of K–F bond distances ranging from 2.85–2.95 Å. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.00 Å) and three longer (2.19 Å) Li–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Al–F bond lengths are 1.83 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Al–F bond lengths are 1.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1191232
title: Materials Data on V3Sb by Materials Project

description: V3Sb crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Sb atoms. Both V–V bond lengths are 2.47 Å. All V–Sb bond lengths are 2.76 Å. Sb is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing SbV12 cuboctahedra.
DOI: 10.17188/1191233
title: Materials Data on Sr2LiSi3 by Materials Project

description: LiSr2Si3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Si atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) Li–Sr bond lengths. There are one shorter (2.54 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted face and edge-sharing SrLi4Si8 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.35–3.42 Å. In the second Sr site, Sr is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted face and edge-sharing SrLi2Si10 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.25–3.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
DOI: 10.17188/1191234
title: Materials Data on KGd2CuS4 by Materials Project

description: KGd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.76 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Gd–S bond distances ranging from 2.74–2.85 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.34 Å) and two longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, three equivalent Gd3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SK2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–65°. In the second S2- site, S2- is bonded to two equivalent K1+ and four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SK2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1191235
title: Materials Data on Rb2As3 by Materials Project

description: Rb2As3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight As+0.67- atoms to form a mixture of face, edge, and corner-sharing RbAs8 hexagonal bipyramids. There are four shorter (3.72 Å) and four longer (3.77 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten As+0.67- atoms. There are six shorter (3.63 Å) and four longer (3.75 Å) Rb–As bond lengths. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Rb1+ and two As+0.67- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent As+0.67- atoms.
DOI: 10.17188/1191236
title: Materials Data on Cs2As3 by Materials Project

description: Cs2As3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight As+0.67- atoms. There are four shorter (3.88 Å) and four longer (3.96 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten As+0.67- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.95 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two As+0.67- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent As+0.67- atoms.
DOI: 10.17188/1191237
title: Materials Data on Li3GaF6 by Materials Project

description: Li3GaF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.55 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent GaF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–F bond distances ranging from 2.02–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four GaF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.19 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ga–F bond distances ranging from 1.91–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Ga–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Ga3+ atom to form distorted corner-sharing FLi3Ga tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ga trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ga tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ga3+ atom.