cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676516
title: Materials Data on CeB5BrO11 by Materials Project

description: CeB5O11Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nine O and one Br atom. There are a spread of Ce–O bond distances ranging from 2.16–2.71 Å. The Ce–Br bond length is 3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. Br is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1676517
title: Materials Data on NbP2 by Materials Project

description: NbP2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NbP2 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a distorted square co-planar geometry to four equivalent P+2.50- atoms. All Nb–P bond lengths are 2.41 Å. P+2.50- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one P+2.50- atom. The P–P bond length is 2.11 Å.
DOI: 10.17188/1676518
title: Materials Data on MnPO4 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: 10.17188/1676519
title: Materials Data on Ba5Gd2ZrAl2O13 by Materials Project

description: Ba5Gd2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.94 Å) and six longer (3.04 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.94 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.28 Å) and three longer (2.30 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent GdO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Gd3+, and one Al3+ atom.
DOI: 10.17188/1676520
title: Materials Data on Na2Pt(ClO)6 by Materials Project

description: Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Pt(OCl)6 sheet oriented in the (-1, 1, 1) direction. Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. The Na–Cl bond length is 2.91 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.41 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom.
DOI: 10.17188/1676521
title: Materials Data on CrNi3 by Materials Project

description: Ni3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Ni atoms to form CrCr6Ni6 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve equivalent NiCr3Ni9 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with twelve equivalent NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve NiCr3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, and faces with eighteen NiCr3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with seventeen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with sixteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with fifteen NiCr3Ni9 cuboctahedra. All Ni–Cr bond lengths are 2.49 Å. There are six shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with sixteen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, and faces with thirty-four NiCr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. In the fifth Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with seventeen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with sixteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Cr bond lengths are 2.49 Å. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1676522
title: Materials Data on LiVP2O7 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: 10.17188/1676524
title: Materials Data on EuBr2 by Materials Project

description: EuBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing EuBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (3.05 Å) and two longer (3.06 Å) Eu–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Eu2+ atoms.
DOI: 10.17188/1676525
title: Materials Data on U by Materials Project

description: U is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to six equivalent U atoms to form a mixture of edge and corner-sharing UU6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–U bond lengths are 2.67 Å.
DOI: 10.17188/1676526
title: Materials Data on NbReMo by Materials Project

description: NbMoRe is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbMoRe sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 4-coordinate geometry to two equivalent Mo and two equivalent Re atoms. Both Nb–Mo bond lengths are 2.82 Å. Both Nb–Re bond lengths are 2.78 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Re atoms. Both Mo–Re bond lengths are 2.70 Å. Re is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Mo atoms.
DOI: 10.17188/1676527
title: Materials Data on Mn2FeAg2(PO4)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: 10.17188/1676528
title: Materials Data on Gd4BClO7 by Materials Project

description: Gd4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.43 Å. The Gd–Cl bond length is 3.02 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.29–2.76 Å. The Gd–Cl bond length is 3.23 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. The Gd–Cl bond length is 2.93 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to three Gd3+ atoms.
DOI: 10.17188/1676529
title: Materials Data on C9F5 by Materials Project

description: (C)7CF2CF3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of twenty-four difluoromethane molecules, twenty-four fluoroform molecules, and one hundred and sixty-eight methane molecules.
DOI: 10.17188/1676530
title: Materials Data on Li2BiAu by Materials Project

description: Li2AuBi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to two equivalent Au and four equivalent Bi atoms. Both Li–Au bond lengths are 3.01 Å. There are a spread of Li–Bi bond distances ranging from 2.88–3.24 Å. Au is bonded in a 12-coordinate geometry to four equivalent Li and two equivalent Bi atoms. Both Au–Bi bond lengths are 2.83 Å. Bi is bonded in a 10-coordinate geometry to eight equivalent Li and two equivalent Au atoms.
DOI: 10.17188/1676531
title: Materials Data on V6Fe4(CuO8)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: 10.17188/1676532
title: Materials Data on ZrNbC2 by Materials Project

description: ZrNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–C bond lengths are 2.34 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing CZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1676533
title: Materials Data on Na2FeSO4F3 by Materials Project

description: Na2FeSO4F3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four equivalent SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.47 Å) and two longer (2.53 Å) Na–O bond lengths. Both Na–F bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.89 Å. There are a spread of Na–F bond distances ranging from 2.33–2.59 Å. Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with two equivalent FeO2F4 octahedra, and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–58°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.94 Å) and two longer (1.99 Å) Fe–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom.
DOI: 10.17188/1676534
title: Materials Data on Bi(SbTe2)3 by Materials Project

description: Bi(SbTe2)3 is MAX Phase-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Bi(SbTe2)3 sheets oriented in the (1, 0, 0) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–Te bond distances ranging from 3.11–3.26 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.01–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.04–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, an edgeedge with one BiTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–Te bond distances ranging from 3.03–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Bi3+ and five Sb3+ atoms to form edge-sharing TeBiSb5 octahedra. In the second Te2- site, Te2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form edge-sharing TeBi2Sb4 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Bi3+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms.
DOI: 10.17188/1676536
title: Materials Data on Cs2LiLaBr6 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: 10.17188/1676537
title: Materials Data on Os3W by Materials Project

description: WOs3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W6+ is bonded to twelve equivalent Os2- atoms to form WOs12 cuboctahedra that share corners with six equivalent WOs12 cuboctahedra, corners with twelve equivalent OsOs8W4 cuboctahedra, edges with eighteen equivalent OsOs8W4 cuboctahedra, faces with eight equivalent WOs12 cuboctahedra, and faces with twelve equivalent OsOs8W4 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.78 Å) W–Os bond lengths. Os2- is bonded to four equivalent W6+ and eight equivalent Os2- atoms to form OsOs8W4 cuboctahedra that share corners with four equivalent WOs12 cuboctahedra, corners with fourteen equivalent OsOs8W4 cuboctahedra, edges with six equivalent WOs12 cuboctahedra, edges with twelve equivalent OsOs8W4 cuboctahedra, faces with four equivalent WOs12 cuboctahedra, and faces with sixteen equivalent OsOs8W4 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.73–2.79 Å.
DOI: 10.17188/1676539
title: Materials Data on BaO5 by Materials Project

description: BaO5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaO5 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three equivalent Ba atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom.
DOI: 10.17188/1676541
title: Materials Data on LiCaCrF6 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: 10.17188/1676542
title: Materials Data on FeH4S2NO8 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: 10.17188/1676543
title: Materials Data on Li9Co15O28 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: 10.17188/1676545
title: Materials Data on Ba3Sn2 by Materials Project

description: Ba3Sn2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.55–3.97 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.71–3.85 Å. Sn is bonded in a 10-coordinate geometry to nine Ba and one Sn atom. The Sn–Sn bond length is 3.00 Å.