cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298857
title: Materials Data on V3(PO4)2 by Materials Project

description: V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra, corners with four VO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.12–2.33 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with five PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of V–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with five VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.
DOI: 10.17188/1298864
title: Materials Data on Na5Cr2As(CO4)4 by Materials Project

description: Na5Cr2As(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three 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 2.29–2.60 Å. In the second 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 2.30–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.56 Å) Na–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form edge-sharing ONa3As trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom.
DOI: 10.17188/1298870
title: Materials Data on V9PO25 by Materials Project

description: V9PO25 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.82 Å) and four longer (1.92 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.26 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.64–2.25 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All P–O bond lengths are 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1298892
title: Materials Data on LiMnNbO4 by Materials Project

description: LiMnNbO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.06 Å) and two longer (2.18 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.07 Å) Nb–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent NbO6 octahedra. There are four shorter (2.16 Å) and two longer (2.31 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom.
DOI: 10.17188/1298893
title: Materials Data on LiMn(CO3)2 by Materials Project

description: LiMn(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.22 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one C4+ atom.
DOI: 10.17188/1298894
title: Materials Data on MgCr3(SO4)6 by Materials Project

description: MgCr3(SO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Mg–O bond lengths. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Cr–O bond lengths. There are two inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+4.67+ atom.
DOI: 10.17188/1298895
title: Materials Data on Li2TiV3O8 by Materials Project

description: Li2TiV3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.19–2.23 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There is four shorter (1.96 Å) and two longer (1.98 Å) V–O bond length. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.06 Å) and four longer (2.07 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with five equivalent OLi2V3 square pyramids and edges with four equivalent OLi2TiV2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.33+ atoms to form OLi2TiV2 square pyramids that share corners with five equivalent OLi2TiV2 square pyramids and edges with four equivalent OLi2V3 square pyramids.
DOI: 10.17188/1298898
title: Materials Data on NaVPCO7 by Materials Project

description: NaVCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+, one V4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1298899
title: Materials Data on Na2VPCO7 by Materials Project

description: Na2VCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.50 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom.
DOI: 10.17188/1298902
title: Materials Data on Mn2V3Cr(PO4)6 by Materials Project

description: V3CrMn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.04 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Mn–O bond lengths are 2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1298904
title: Materials Data on Na3Fe2P(CO4)4 by Materials Project

description: Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom.
DOI: 10.17188/1298905
title: Materials Data on Ba2Ta2O7 by Materials Project

description: Ba2Ta2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent TaO6 octahedra, edges with four equivalent BaO8 hexagonal bipyramids, and edges with six TaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ba–O bond distances ranging from 2.54–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share edges with six BaO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.61 Å) and four longer (3.07 Å) Ba–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.05 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with four equivalent TaO6 octahedra, and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.96 Å) and four longer (2.06 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.