cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289344
title: Materials Data on CdSnO3 by Materials Project

description: CdSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.26 Å) and three longer (2.50 Å) Cd–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CdO6 pentagonal pyramids, edges with three equivalent SnO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are three shorter (2.08 Å) and three longer (2.14 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Cd2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1289345
title: Materials Data on TiO by Materials Project

description: TiO is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 pentagonal pyramids. All Ti–O bond lengths are 2.16 Å. O2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1289346
title: Materials Data on NaTmO2 by Materials Project

description: NaTmO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.30 Å) and two longer (2.87 Å) Na–O bond lengths. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, edges with four equivalent TmO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.25 Å) and four longer (2.30 Å) Tm–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and one longer (2.87 Å) O–Na bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.25 Å) and two longer (2.30 Å) O–Tm bond lengths.
DOI: 10.17188/1289348
title: Materials Data on Ag2O by Materials Project

description: Ag2O crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing AgO4 tetrahedra. All Ag–O bond lengths are 2.43 Å. O2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1289349
title: Materials Data on Ho2TeO6 by Materials Project

description: Ho2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ho–O bond distances ranging from 2.24–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom.
DOI: 10.17188/1289350
title: Materials Data on LiTaO3 by Materials Project

description: LiTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ta2 tetrahedra.
DOI: 10.17188/1289351
title: Materials Data on GdOF by Materials Project

description: GdOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Gd–O bond lengths are 2.29 Å. All Gd–F bond lengths are 2.54 Å. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with four equivalent OGd4 tetrahedra, corners with twelve equivalent FGd4 tetrahedra, edges with two equivalent FGd4 tetrahedra, and edges with four equivalent OGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with four equivalent FGd4 tetrahedra, corners with twelve equivalent OGd4 tetrahedra, edges with two equivalent OGd4 tetrahedra, and edges with four equivalent FGd4 tetrahedra.
DOI: 10.17188/1289352
title: Materials Data on K2CuPCO7 by Materials Project

description: K2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.69–2.90 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1289353
title: Materials Data on Na3CuO2 by Materials Project

description: Na3CuO2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.41 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.
DOI: 10.17188/1289354
title: Materials Data on Zr3N4 by Materials Project

description: Zr3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with three equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with nine equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1289392
title: Materials Data on Ba4OF6 by Materials Project

description: Ba4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded to one O2- and six F1- atoms to form a mixture of distorted edge and corner-sharing BaOF6 pentagonal bipyramids. The Ba–O bond length is 2.58 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.79 Å. O2- is bonded to four equivalent Ba2+ atoms to form OBa4 tetrahedra that share corners with sixteen FBa4 tetrahedra and edges with four equivalent FBa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with twelve FBa4 tetrahedra, an edgeedge with one OBa4 tetrahedra, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with four equivalent OBa4 tetrahedra, corners with eight equivalent FBa4 tetrahedra, and edges with six FBa4 tetrahedra.
DOI: 10.17188/1289393
title: Materials Data on Tm(HO)3 by Materials Project

description: Tm(HO)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tm(HO)3 sheet oriented in the (1, 0, 0) direction. Tm3+ is bonded to six O2- atoms to form edge-sharing TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.27 Å. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom.
DOI: 10.17188/1289394
title: Materials Data on ZnSeO4 by Materials Project

description: ZnSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Zn–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.66 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.
DOI: 10.17188/1289395
title: Materials Data on Y6TeO12 by Materials Project

description: Y6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.70 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1289396
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Hf–N bond distances ranging from 2.06–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.31 Å. In the second Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with nine HfN3O3 octahedra, edges with three HfN3O3 octahedra, and a faceface with one HfN5O octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Hf–N bond distances ranging from 2.10–2.29 Å. The Hf–O bond length is 2.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent OHf4 trigonal pyramids, corners with eight equivalent NHf4 trigonal pyramids, edges with two equivalent NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent NHf4 trigonal pyramids, corners with eight equivalent OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with ten NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids.
DOI: 10.17188/1289397
title: Materials Data on Ba2HfO4 by Materials Project

description: Ba2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1289398
title: Materials Data on Y2CuO4 by Materials Project

description: Y2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.64 Å) Y–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cu2+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, edges with two equivalent OY4 tetrahedra, and faces with four equivalent OY4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY4Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.
DOI: 10.17188/1289399
title: Materials Data on NaSbO2 by Materials Project

description: NaSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.90 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.23 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1289400
title: Materials Data on Na4MgO3 by Materials Project

description: Na4MgO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Mg–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mg2+ atom to form corner-sharing ONa5Mg octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom.
DOI: 10.17188/1289401
title: Materials Data on Ba3GeO5 by Materials Project

description: Ba3GeO5 crystallizes in the tetragonal I4/mcm 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 O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.08 Å) Ba–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.