cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283078
title: Materials Data on YZr5O12 by Materials Project

description: YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.38 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.
DOI: 10.17188/1283080
title: Materials Data on La3U2O10 by Materials Project

description: U2La3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.57 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.53 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) La–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+5.50+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.50+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra.
DOI: 10.17188/1283084
title: Materials Data on SrTe5O11 by Materials Project

description: SrTeO3(TeO2)4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrTeO3 sheet oriented in the (0, 0, 1) direction and one TeO2 sheet oriented in the (0, 0, 1) direction. In the SrTeO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.54 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Sr–O bond lengths. Te4+ is bonded to four O2- atoms to form distorted corner-sharing TeO4 trigonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one Te4+ atom. In the TeO2 sheet, there are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.83–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.94 Å. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO8 hexagonal bipyramids and edges with two equivalent TeO6 octahedra. There are two shorter (2.17 Å) and four longer (2.41 Å) Te–O bond lengths. In the fifth Te4+ site, Te4+ is bonded to eight O2- atoms to form TeO8 hexagonal bipyramids that share corners with four equivalent TeO6 octahedra and edges with two equivalent TeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Te–O bond distances ranging from 2.26–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.
DOI: 10.17188/1283085
title: Materials Data on Rb8C4O7 by Materials Project

description: Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.
DOI: 10.17188/1283087
title: Materials Data on TlSbS2 by Materials Project

description: TlSbS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–S bond distances ranging from 3.20–3.34 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Tl–S bond distances ranging from 3.22–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.88 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the third S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids.
DOI: 10.17188/1283091
title: Materials Data on RbCrI3 by Materials Project

description: RbCrI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.10 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are two shorter (2.79 Å) and four longer (2.93 Å) Cr–I bond lengths. In the second Cr2+ site, Cr2+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are four shorter (2.80 Å) and two longer (3.03 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.
DOI: 10.17188/1283092
title: Materials Data on Ag8GeTe6 by Materials Project

description: Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.85 Å) and one longer (2.96 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.77–3.07 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.18 Å. There are a spread of Ag–Te bond distances ranging from 2.82–3.20 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.78 Å) and one longer (3.18 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.86–3.02 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.90 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.80–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (2.81 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.11 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–Te bond distances ranging from 2.79–3.37 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Te bond distances ranging from 2.90–3.06 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.75–3.32 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ag1+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.
DOI: 10.17188/1283094
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI is (Cubic) Perovskite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three equivalent I1- atoms. Both Ag–S bond lengths are 2.56 Å. There are one shorter (3.01 Å) and two longer (3.55 Å) Ag–I bond lengths. S2- is bonded to six equivalent Ag1+ atoms to form distorted corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles are 25°. I1- is bonded in a 3-coordinate geometry to nine equivalent Ag1+ atoms.
DOI: 10.17188/1283095
title: Materials Data on Yb3Sm3S8 by Materials Project

description: Yb3Sm3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.08 Å. In the second Yb+2.33+ site, Yb+2.33+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.04 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (3.00 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with two equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with two equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the second S2- site, S2- is bonded to three Yb+2.33+ and three Sm3+ atoms to form a mixture of distorted face and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms.
DOI: 10.17188/1283096
title: Materials Data on Ta4Cu2O11 by Materials Project

description: Cu2Ta4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.43 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom.
DOI: 10.17188/1283097
title: Materials Data on NdTh9O20 by Materials Project

description: Th9NdO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.44 Å. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Th–O bond lengths. Nd is bonded in a body-centered cubic geometry to eight O atoms. All Nd–O bond lengths are 2.48 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the eighth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1283107
title: Materials Data on Na(VS2)2 by Materials Project

description: Na(VS2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.93 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms.
DOI: 10.17188/1283109
title: Materials Data on BaVSe3 by Materials Project

description: BaVSe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent VSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Ba–Se bond distances ranging from 3.47–3.67 Å. V4+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.34–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.