cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301075
title: Materials Data on Ba2LaI7 by Materials Project

description: Ba2LaI7 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 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.85 Å. La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.31 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of edge and corner-sharing IBa3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the sixth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1301077
title: Materials Data on Sm2Ge2O7 by Materials Project

description: Sm2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.69 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Sm3+ and one Ge4+ atom to form distorted edge-sharing OSm3Ge tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1301078
title: Materials Data on Li2Ti13O22 by Materials Project

description: Li2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.80–2.90 Å. There are five inequivalent Ti+3.23+ sites. In the first Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the fourth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fifth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.23+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.23+ atoms to form distorted edge-sharing OLiTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.23+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.23+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and four Ti+3.23+ atoms.
DOI: 10.17188/1301079
title: Materials Data on Li2Ti4O9 by Materials Project

description: Li2Ti4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are three shorter (2.08 Å) and three longer (2.28 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent LiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is three shorter (1.88 Å) and three longer (2.11 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is three shorter (1.88 Å) and three longer (2.11 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms.
DOI: 10.17188/1301080
title: Materials Data on Na3CuAsCO7 by Materials Project

description: Na3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.71 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent AsO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one AsO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.26–2.89 Å. Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one As5+ atom.
DOI: 10.17188/1301081
title: Materials Data on Li2BiAsCO7 by Materials Project

description: Li2CBiAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.91 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Bi3+, and one As5+ atom.
DOI: 10.17188/1301082
title: Materials Data on ErAsO4 by Materials Project

description: ErAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) Er–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one As5+ atom.
DOI: 10.17188/1301084
title: Materials Data on Ba2LaI7 by Materials Project

description: Ba2LaI7 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 distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–3.74 Å. La3+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.86 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1301085
title: Materials Data on La6Cu6O17 by Materials Project

description: La6Cu6O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 2.38–2.74 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.98 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form corner-sharing OLa3Cu tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent La3+ and two Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted corner-sharing OLa3Cu tetrahedra.
DOI: 10.17188/1301086
title: Materials Data on SrLaI5 by Materials Project

description: SrLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–4.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.97 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.25–3.41 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.25–3.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.
DOI: 10.17188/1301087
title: Materials Data on CaLaI5 by Materials Project

description: CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.
DOI: 10.17188/1301088
title: Materials Data on Li3Nb7O19 by Materials Project

description: Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1301089
title: Materials Data on LuScO3 by Materials Project

description: LuScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.55 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.41 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with two equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and edges with two equivalent OLuSc3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form distorted OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with four equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and an edgeedge with one OLuSc3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six equivalent OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra.
DOI: 10.17188/1301090
title: Materials Data on Cs3GaO3 by Materials Project

description: Cs3GaO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.14 Å) and three longer (3.33 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.90 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.82 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ga3+ atom.