cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288794
title: Materials Data on CaTb2O4 by Materials Project

description: CaTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.82 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.19–2.40 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Tb3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OCa2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms.
DOI: 10.17188/1288795
title: Materials Data on Ba2GeO4 by Materials Project

description: Ba2GeO4 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 O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom.
DOI: 10.17188/1288796
title: Materials Data on TiGa2O5 by Materials Project

description: Ga2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.88–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OTiGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with four OTi2Ga2 trigonal pyramids and edges with four equivalent OTiGa3 trigonal pyramids.
DOI: 10.17188/1288797
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–F bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.66 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.16–2.67 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms.
DOI: 10.17188/1288798
title: Materials Data on PdO2 by Materials Project

description: PdO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pd–O bond lengths are 2.18 Å. O2- is bonded to four equivalent Pd4+ atoms to form a mixture of corner and edge-sharing OPd4 tetrahedra.
DOI: 10.17188/1288799
title: Materials Data on LiCu2F4 by Materials Project

description: LiCu2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.04–2.73 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 1.99–2.58 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Cu–F bond distances ranging from 2.00–2.58 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cu–F bond distances ranging from 2.00–2.57 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+1.50+ atoms to form corner-sharing FLi2Cu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and four Cu+1.50+ atoms.
DOI: 10.17188/1288801
title: Materials Data on SbO2F by Materials Project

description: SbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing SbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There is two shorter (1.95 Å) and two longer (1.96 Å) Sb–O bond length. Both Sb–F bond lengths are 2.10 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1288803
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.32 Å. There are one shorter (2.45 Å) and one longer (2.60 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and three equivalent O2- atoms to form distorted edge-sharing HfN4O3 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.26 Å. There are two shorter (2.15 Å) and one longer (2.44 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. O2- is bonded in a 2-coordinate geometry to five Hf4+ atoms.
DOI: 10.17188/1288804
title: Materials Data on NaSbO3 by Materials Project

description: NaSbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SbO6 octahedra, edges with three equivalent SbO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.20 Å) and four longer (2.49 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent NaO6 pentagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1288805
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.11 Å. Ag1+ is bonded in a linear geometry to two F1- atoms. Both Ag–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.
DOI: 10.17188/1288806
title: Materials Data on LiAgF4 by Materials Project

description: LiAgF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.31 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.
DOI: 10.17188/1288807
title: Materials Data on Li4CuF5 by Materials Project

description: Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi5Cu octahedra and edges with twelve FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of F–Li bond distances ranging from 1.99–2.15 Å.
DOI: 10.17188/1288808
title: Materials Data on Ca2CuB2(HO)12 by Materials Project

description: Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.
DOI: 10.17188/1288809
title: Materials Data on Sm4U4O17 by Materials Project

description: U4Sm4O17 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.19–2.74 Å. In the second U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.18–2.64 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.42 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.46 Å) Sm–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.50+ and three Sm3+ atoms to form a mixture of edge and corner-sharing OSm3U tetrahedra. In the second O2- site, O2- is bonded to three U+5.50+, one Sm3+, and one O2- atom to form distorted OSmU3O tetrahedra that share corners with fourteen OSm3U tetrahedra, edges with six OSm3U tetrahedra, and faces with three OSmU3O tetrahedra. The O–O bond length is 2.34 Å. In the third O2- site, O2- is bonded to one U+5.50+ and three Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm3U tetrahedra. In the fourth O2- site, O2- is bonded to four U+5.50+ and two equivalent O2- atoms to form OU4O2 tetrahedra that share corners with twelve OSm3U tetrahedra, edges with seven OSmU3O tetrahedra, and faces with five OSmU3O tetrahedra. Both O–O bond lengths are 2.46 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to six U+5.50+ and eight O2- atoms. In the sixth O2- site, O2- is bonded to two equivalent U+5.50+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm2U2 tetrahedra.
DOI: 10.17188/1288810
title: Materials Data on Li2AgF3 by Materials Project

description: Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 1.93–2.63 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.92–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.55 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1288811
title: Materials Data on CeTh2O6 by Materials Project

description: Th2CeO6 is Fluorite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra.