cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744886
title: Materials Data on Gd3InS6 by Materials Project

description: Gd3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.75–2.94 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. All In–S bond lengths are 2.63 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.75 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with seven SGd3In2 trigonal bipyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with two equivalent SGd4In square pyramids, corners with five SGd3In2 trigonal bipyramids, an edgeedge with one SGd4In square pyramid, and edges with three equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In2 trigonal bipyramids, edges with two equivalent SGd4In square pyramids, and edges with five SGd3In2 trigonal bipyramids.
DOI: 10.17188/1744887
title: Materials Data on KRb2AuCl6 by Materials Project

description: Rb2KAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.89 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Au3+ atom.
DOI: 10.17188/1744888
title: Materials Data on K2B(PO4)2 by Materials Project

description: K2B(PO4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent K and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom.
DOI: 10.17188/1744890
title: Materials Data on Cs2CdP2O7 by Materials Project

description: Cs2CdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.27 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 PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1744891
title: Materials Data on Sm6Cu8P8O3 by Materials Project

description: Sm6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm+2.33+ sites. In the first Sm+2.33+ site, Sm+2.33+ is bonded in a 3-coordinate geometry to four equivalent P2- and three O2- atoms. There are two shorter (3.09 Å) and two longer (3.19 Å) Sm–P bond lengths. There are one shorter (2.25 Å) and two longer (2.35 Å) Sm–O bond lengths. In the second Sm+2.33+ site, Sm+2.33+ is bonded to eight equivalent P2- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. There are six shorter (3.00 Å) and two longer (3.01 Å) Sm–P bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to four equivalent Sm+2.33+, four Cu1+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm+2.33+ and four Cu1+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1744892
title: Materials Data on Li32Mn3Cr13O48 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
DOI: 10.17188/1744893
title: Materials Data on PrBi3(Ru2O7)2 by Materials Project

description: PrBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.59 Å) Pr–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three equivalent Bi3+ atoms to form corner-sharing OPrBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1744894
title: Materials Data on Fe2(TeO3)3 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
DOI: 10.17188/1744896
title: Materials Data on Sb3W by Materials Project

description: WSb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W3+ is bonded in a distorted body-centered cubic geometry to twelve Sb1- atoms. There are eight shorter (3.07 Å) and four longer (3.46 Å) W–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted body-centered cubic geometry to four equivalent W3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb1- site, Sb1- is bonded to four equivalent W3+ and eight equivalent Sb1- atoms to form a mixture of distorted corner, edge, and face-sharing SbSb8W4 cuboctahedra.
DOI: 10.17188/1744897
title: Materials Data on Be2IrRu by Materials Project

description: Be2RuIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RuIr ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ru and one Ir atom. The Be–Ru bond length is 2.16 Å. The Be–Ir bond length is 2.10 Å. Ru is bonded in a linear geometry to two equivalent Be atoms. Ir is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1744898
title: Materials Data on Nd2USe5 by Materials Project

description: UNd2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.79–3.02 Å. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.04–3.20 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent U4+ and two equivalent Nd3+ atoms to form distorted SeNd2U2 trigonal pyramids that share corners with six SeNd4U square pyramids, corners with two equivalent SeNd4U trigonal bipyramids, corners with six equivalent SeNd2U2 trigonal pyramids, edges with three SeNd4U square pyramids, edges with two equivalent SeNd4U trigonal bipyramids, and an edgeedge with one SeNd2U2 trigonal pyramid. In the second Se2- site, Se2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SeNd4U trigonal bipyramids that share corners with six SeNd4U square pyramids, corners with four equivalent SeNd4U trigonal bipyramids, corners with four equivalent SeNd2U2 trigonal pyramids, edges with six SeNd4U square pyramids, and edges with four equivalent SeNd2U2 trigonal pyramids. In the third Se2- site, Se2- is bonded to one U4+ and four equivalent Nd3+ atoms to form SeNd4U square pyramids that share corners with four equivalent SeNd4U square pyramids, corners with five equivalent SeNd4U trigonal bipyramids, corners with eight equivalent SeNd2U2 trigonal pyramids, edges with three SeNd4U square pyramids, edges with two equivalent SeNd4U trigonal bipyramids, edges with two equivalent SeNd2U2 trigonal pyramids, and a faceface with one SeNd4U square pyramid. In the fourth Se2- site, Se2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SeNd4U square pyramids that share corners with eight SeNd4U square pyramids, a cornercorner with one SeNd4U trigonal bipyramid, corners with four equivalent SeNd2U2 trigonal pyramids, an edgeedge with one SeNd4U square pyramid, edges with four equivalent SeNd4U trigonal bipyramids, edges with four equivalent SeNd2U2 trigonal pyramids, and a faceface with one SeNd4U square pyramid.
DOI: 10.17188/1744899
title: Materials Data on V3(O2F)2 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
DOI: 10.17188/1744900
title: Materials Data on LaThUS5 by Materials Project

description: UThLaS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.92 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent La3+ atoms to form distorted SLa2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one SLa2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U square pyramids that share corners with eight SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, a cornercorner with one SLa2Th2U trigonal bipyramid, an edgeedge with one SLa2Th2U square pyramid, edges with four STh2U2 tetrahedra, edges with four equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U trigonal bipyramids that share corners with six SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, corners with four equivalent SLa2Th2U trigonal bipyramids, edges with six SLa2Th2U square pyramids, and edges with four STh2U2 tetrahedra. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form SLa2Th2U square pyramids that share corners with four equivalent SLa2Th2U square pyramids, corners with eight STh2U2 tetrahedra, corners with five equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, edges with two SLa2U2 tetrahedra, edges with two equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid.
DOI: 10.17188/1744901
title: Materials Data on BaO6 by Materials Project

description: BaO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å.
DOI: 10.17188/1744902
title: Materials Data on CsAlNiF6 by Materials Project

description: CsNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.33 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.01 Å) and four longer (2.05 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Al3+ atom.
DOI: 10.17188/1744903
title: Materials Data on Mn3V2O8 by Materials Project

description: Mn3(VO4)2 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 four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All V–O bond lengths are 1.76 Å. In the third V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All V–O bond lengths are 1.75 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.17–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four VO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.11–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Mn2+ atoms to form distorted corner-sharing OMn3V tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms.
DOI: 10.17188/1744904
title: Materials Data on Ca4SN4 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