cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281264
title: Materials Data on La2Cu2O5 by Materials Project

description: La2Cu2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and face-sharing OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms.
DOI: 10.17188/1281265
title: Materials Data on Nb6SI9 by Materials Project

description: Nb6SI9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb6SI9 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.86 Å) and three longer (2.90 Å) Nb–I bond lengths. In the second Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.85 Å) and three longer (2.90 Å) Nb–I bond lengths. In the third Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.61 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the fourth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. In the fifth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. In the sixth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.60 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. S is bonded in a 6-coordinate geometry to six Nb atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the seventh I site, I is bonded in an L-shaped geometry to two Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms.
DOI: 10.17188/1281267
title: Materials Data on RhC2ClO2 by Materials Project

description: RhC2O2Cl is Theoretical Carbon Structure structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight RhC2O2Cl clusters. Rh3+ is bonded in a rectangular see-saw-like geometry to two C1+ and two equivalent Cl1- atoms. Both Rh–C bond lengths are 1.85 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Rh–Cl bond lengths. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Rh3+ atoms.
DOI: 10.17188/1281268
title: Materials Data on BaCu4S3 by Materials Project

description: BaCu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.34 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.66 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and five Cu1+ atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids.
DOI: 10.17188/1281269
title: Materials Data on GaAg(PSe3)2 by Materials Project

description: AgGa(PSe3)2 is Germanium disuphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.96 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.44–2.50 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one P4+ atom.
DOI: 10.17188/1281271
title: Materials Data on Tl4Mo(CN)8 by Materials Project

description: Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.
DOI: 10.17188/1281272
title: Materials Data on Ta8NiSe8 by Materials Project

description: NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.
DOI: 10.17188/1281273
title: Materials Data on Tl4Fe(CN)6 by Materials Project

description: Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.
DOI: 10.17188/1281274
title: Materials Data on Mn11Ge8 by Materials Project

description: Mn11Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.49–2.71 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.41–2.66 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.49–2.55 Å. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.43–2.50 Å. In the sixth Mn site, Mn is bonded to seven Ge atoms to form a mixture of face and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.60–2.72 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.43–2.82 Å. In the eighth Mn site, Mn is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.49–2.73 Å. In the ninth Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.42–2.85 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1281275
title: Materials Data on KFe(SeO3)2 by Materials Project

description: KFe(SeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom.
DOI: 10.17188/1281277
title: Materials Data on VAg(PSe3)2 by Materials Project

description: AgVP2Se6 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgVP2Se6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.55–2.62 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent VSe6 octahedra. There are a spread of Ag–Se bond distances ranging from 2.87–2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.22 Å) and two longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom.
DOI: 10.17188/1281278
title: Materials Data on Nb5P7O30 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations