cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731551
title: Materials Data on Li6NiO4 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: 10.17188/1731552
title: Materials Data on Rb2Sn4Se9O by Materials Project

description: Rb2Sn4Se9O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three Se+1.33- and one O2- atom. There are a spread of Rb–Se bond distances ranging from 3.59–3.66 Å. The Rb–O bond length is 2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six Se+1.33- and one O2- atom. There are a spread of Rb–Se bond distances ranging from 3.55–4.12 Å. The Rb–O bond length is 3.06 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. In the second Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe5 trigonal bipyramid, a cornercorner with one SnSe4 trigonal pyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.52–2.61 Å. In the third Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 tetrahedra, an edgeedge with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.59–2.88 Å. In the fourth Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 trigonal pyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.60–2.86 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn3+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn3+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ atoms.
DOI: 10.17188/1731554
title: Materials Data on NaPO by Materials Project

description: NaPO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a distorted linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.31 Å. P is bonded in a linear geometry to two equivalent O atoms. Both P–O bond lengths are 1.83 Å. O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent P atoms.
DOI: 10.17188/1731555
title: Materials Data on Pr2Cr3Co14 by Materials Project

description: Pr2Cr3Co14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to sixteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.21 Å. Cr is bonded in a 10-coordinate geometry to ten Co atoms. There are a spread of Cr–Co bond distances ranging from 2.37–2.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the second Co site, Co is bonded to three equivalent Pr, two equivalent Cr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoPr3Cr2Co7 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.56 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 8-coordinate geometry to one Pr, three equivalent Cr, and ten Co atoms. The Co–Co bond length is 2.36 Å.
DOI: 10.17188/1731557
title: Materials Data on CsAu(IO3)4 by Materials Project

description: CsAu(O3I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.42 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.94 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.59 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted square pyramidal geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1731558
title: Materials Data on InGaS3 by Materials Project

description: In(GaS2)2InS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In(GaS2)2 sheet oriented in the (0, 0, 1) direction and one InS2 sheet oriented in the (0, 0, 1) direction. In the In(GaS2)2 sheet, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.48 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the InS2 sheet, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.56 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one In3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.
DOI: 10.17188/1731560
title: Materials Data on Na(SO2)2 by Materials Project

description: NaS2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.24 Å) S–S bond lengths. In the second S site, S is bonded in a distorted trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.
DOI: 10.17188/1731561
title: Materials Data on AlC4NCl2 by Materials Project

description: (C)2C2NAlCl2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ch3nc molecules, two dichloroaluminum molecules, and four methane molecules.
DOI: 10.17188/1731562
title: Materials Data on Lu2H16S3O20 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: 10.17188/1731563
title: Materials Data on Zr2BIr6 by Materials Project

description: Zr2Ir6B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ir atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent ZrIr12 cuboctahedra, faces with six equivalent ZrIr12 cuboctahedra, and faces with four equivalent BIr6 octahedra. There are a spread of Zr–Ir bond distances ranging from 2.81–2.94 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing IrZr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ir–B bond lengths are 2.06 Å. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Zr atoms. In the third Ir site, Ir is bonded in a 1-coordinate geometry to four equivalent Zr and one B atom. The Ir–B bond length is 2.10 Å. B is bonded to six Ir atoms to form BIr6 octahedra that share corners with four equivalent BIr6 octahedra and faces with eight equivalent ZrIr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1731564
title: Materials Data on Sr3Rh3N5 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: 10.17188/1731565
title: Materials Data on ZnTeH12Se3N4 by Materials Project

description: Zn(NH3)4TeSe3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four TeSe3 clusters and four Zn(NH3)4 clusters. In each TeSe3 cluster, Te4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All Te–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1731567
title: Materials Data on CuH8C2(N2O3)2 by Materials Project

description: CuC2H4(NO)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen water molecules and two CuC2H4(NO)4 ribbons oriented in the (0, 0, 1) direction. In each CuC2H4(NO)4 ribbon, Cu2+ is bonded in a distorted square pyramidal geometry to two N+1.50- and three O2- atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) Cu–N bond length. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.34 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Cu2+ and two N+1.50- atoms. Both N–N bond lengths are 1.33 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to two N+1.50- atoms. The N–N bond length is 1.33 Å. In the third N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+1.50- atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to one C4+ and one N+1.50- atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom.
DOI: 10.17188/1731568
title: Materials Data on CoAg2Sn3S8 by Materials Project

description: CoAg2Sn3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids and edges with six SnS6 octahedra. There are four shorter (2.35 Å) and two longer (2.43 Å) Co–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with three equivalent CoS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Ag–S bond distances ranging from 2.51–2.57 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.61 Å) and two longer (2.63 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, one Ag1+, and two Sn4+ atoms.
DOI: 10.17188/1731569
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1731571
title: Materials Data on LiVTeO5 by Materials Project

description: LiVTeO5 is Antimony trioxide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.57 Å. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.06 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom.
DOI: 10.17188/1731572
title: Materials Data on Er5Ir3 by Materials Project

description: Er5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Er–Ir bond lengths are 2.99 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.25 Å. Ir is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1731573
title: Materials Data on Fe3B7BrO13 by Materials Project

description: Fe3B7O13Br crystallizes in the trigonal R3c space group. The structure is three-dimensional. Fe2+ is bonded to four O2- and one Br1- atom to form distorted FeBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent FeBrO4 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.16 Å. The Fe–Br bond length is 2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent FeBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent FeBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1731574
title: Materials Data on MgSn by Materials Project

description: MgSn is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form a mixture of edge and corner-sharing MgSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sn bond lengths are 3.00 Å. Sn is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing SnMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.