cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202244
title: Materials Data on HoFe5 by Materials Project

description: HoFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.88 Å) and twelve longer (3.18 Å) Ho–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.44 Å. In the second Fe site, Fe is bonded to four equivalent Ho and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeHo4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å.
DOI: 10.17188/1202245
title: Materials Data on La3ReO8 by Materials Project

description: La3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.69 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.68 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re7+ atom.
DOI: 10.17188/1202246
title: Materials Data on LiGdCl4 by Materials Project

description: LiGdCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four equivalent Cl1- atoms. All Li–Cl bond lengths are 2.41 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.78 Å) and four longer (2.88 Å) Gd–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Gd3+ atoms.
DOI: 10.17188/1202247
title: Materials Data on H7NF4 by Materials Project

description: NH4H3F4 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six ammonium molecules and six fluorane molecules.
DOI: 10.17188/1202248
title: Materials Data on H8NF5 by Materials Project

description: NH4H4F5 is Copper structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ac1l3ppx molecules and four ammonium molecules.
DOI: 10.17188/1202249
title: Materials Data on H11NF8 by Materials Project

description: NH4H7F8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four H7F8 clusters. In each H7F8 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.27 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.51 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.52 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two H1+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1202250
title: Materials Data on K2GeTe4 by Materials Project

description: K2GeTe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Te+1.50- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.20 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Te+1.50- atoms. There are a spread of K–Te bond distances ranging from 3.65–4.24 Å. Ge4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Ge–Te bond distances ranging from 2.55–2.69 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ge4+, and one Te+1.50- atom. The Te–Te bond length is 2.77 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five K1+ and one Ge4+ atom. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Te+1.50- atom.
DOI: 10.17188/1202251
title: Materials Data on Na2S5 by Materials Project

description: Na2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.06 Å. In the second Na1+ site, Na1+ is bonded to six S+0.40- atoms to form corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–S bond distances ranging from 2.94–3.08 Å. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two Na1+ and two S+0.40- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent S+0.40- atoms. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four Na1+ and one S+0.40- atom.
DOI: 10.17188/1202252
title: Materials Data on SCl2 by Materials Project

description: SCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight sulfur dichloride molecules. S2+ is bonded in a water-like geometry to two Cl1- atoms. There are one shorter (2.03 Å) and one longer (2.06 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1202253
title: Materials Data on Ba(SbS2)2 by Materials Project

description: Ba(SbS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.72 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.84 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.97 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.98 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Sb3+ atom to form distorted SBa4Sb trigonal bipyramids that share corners with four equivalent SBa4Sb trigonal bipyramids, a cornercorner with one SBa2Sb2 trigonal pyramid, and edges with two equivalent SBa2Sb2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two Sb3+ atoms to form distorted SBa2Sb2 trigonal pyramids that share a cornercorner with one SBa4Sb trigonal bipyramid, corners with two equivalent SBa2Sb2 trigonal pyramids, and edges with two equivalent SBa4Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms.
DOI: 10.17188/1202254
title: Materials Data on Nb(PS4)2 by Materials Project

description: P2NbS8 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Nb5+ is bonded to eight S+1.88- atoms to form distorted NbS8 hexagonal bipyramids that share edges with two equivalent PS4 tetrahedra and a faceface with one NbS8 hexagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.52–2.71 Å. P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one NbS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are four inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the second S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in a water-like geometry to two equivalent P5+ atoms.
DOI: 10.17188/1202255
title: Materials Data on C(Se2Br)2 by Materials Project

description: C(Se2Br)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C(Se2Br)2 clusters. C4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of C–Se bond distances ranging from 1.85–1.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 2.97 Å. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Br bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a T-shaped geometry to one C4+ and two Br2+ atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Se–Br bond lengths. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a 1-coordinate geometry to two Se2- atoms. In the second Br2+ site, Br2+ is bonded in a 2-coordinate geometry to two Se2- atoms.
DOI: 10.17188/1202256
title: Materials Data on Gd3CCl3 by Materials Project

description: Gd3Cl3C is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Gd is bonded to two equivalent C and four equivalent Cl atoms to form a mixture of edge and corner-sharing GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. Both Gd–C bond lengths are 2.52 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Gd–Cl bond lengths. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Gd atoms.
DOI: 10.17188/1202257
title: Materials Data on Ba2As2S5 by Materials Project

description: Ba2As2S5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.45 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.86 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.29 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.38 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the sixth S2- site, S2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SBa4As square pyramids. In the seventh S2- site, S2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SBa4As square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one As3+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom.
DOI: 10.17188/1202258
title: Materials Data on NbXeF11 by Materials Project

description: XeNbF11 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four XeNbF11 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.45 Å. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.88–2.04 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Nb atom. In the second F site, F is bonded in a distorted linear geometry to one Xe and one Nb atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Nb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Nb atom. In the eighth F site, F is bonded in a single-bond geometry to one Nb atom.
DOI: 10.17188/1202259
title: Materials Data on Hg2IO by Materials Project

description: Hg2OI crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg2OI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to three equivalent O2- and two equivalent I1- atoms. There are two shorter (2.20 Å) and one longer (2.62 Å) Hg–O bond lengths. There are one shorter (3.09 Å) and one longer (3.17 Å) Hg–I bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded to four Hg+1.50+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. I1- is bonded in a 2-coordinate geometry to two equivalent Hg+1.50+ atoms.
DOI: 10.17188/1202260
title: Materials Data on Yb2O3 by Materials Project

description: Yb2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Yb–O bond lengths are 2.30 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–O bond distances ranging from 2.28–2.32 Å. O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra.
DOI: 10.17188/1202261
title: Materials Data on P2Pb3S8 by Materials Project

description: Pb3(PS4)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.03 Å) and three longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.09 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1202262
title: Materials Data on H8S5N2 by Materials Project

description: (NH4)2(S)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four pentasulfane molecules.
DOI: 10.17188/1202263
title: Materials Data on SiBi2O5 by Materials Project

description: Bi2SiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1202264
title: Materials Data on Rb2PdCl6 by Materials Project

description: Rb2PdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PdCl6 octahedra. All Rb–Cl bond lengths are 3.60 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.
DOI: 10.17188/1202265
title: Materials Data on LiGa5O8 by Materials Project

description: LiGa5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Li–O bond lengths are 2.10 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.88 Å) and one longer (1.92 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.