cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716313
title: Materials Data on SmInCo2 by Materials Project

description: SmCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Sm–Co bond distances ranging from 2.69–3.13 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sm–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Sm, six Co, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CoSm4In2Co6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.53 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.79 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Sm, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.73 Å. In is bonded in a 12-coordinate geometry to six equivalent Sm, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.35 Å.
DOI: 10.17188/1716314
title: Materials Data on GaSi2N3 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: 10.17188/1716315
title: Materials Data on DyRe2 by Materials Project

description: DyRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Dy–Re bond distances ranging from 3.16–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Dy and six Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.
DOI: 10.17188/1716316
title: Materials Data on Gd2C3 by Materials Project

description: Gd2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Gd–C bond distances ranging from 2.55–2.86 Å. C2- is bonded to six equivalent Gd3+ and one C2- atom to form a mixture of distorted corner, edge, and face-sharing CGd6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1716317
title: Materials Data on Ca5FeN4 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: 10.17188/1716318
title: Materials Data on Y4Se3N2 by Materials Project

description: Y4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.24 Å) and two longer (2.35 Å) Y–N bond lengths. There are one shorter (2.99 Å) and two longer (3.05 Å) Y–Se bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Y–N bond length is 2.16 Å. There are a spread of Y–Se bond distances ranging from 2.84–3.23 Å. N3- is bonded to four Y3+ atoms to form NY4 tetrahedra that share a cornercorner with one SeY6 octahedra, corners with seven equivalent SeY5 square pyramids, corners with two equivalent NY4 tetrahedra, edges with two equivalent SeY6 octahedra, an edgeedge with one SeY5 square pyramid, and edges with two equivalent NY4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Y3+ atoms to form distorted SeY6 octahedra that share corners with four equivalent SeY5 square pyramids, corners with two equivalent NY4 tetrahedra, edges with two equivalent SeY6 octahedra, edges with six equivalent SeY5 square pyramids, and edges with four equivalent NY4 tetrahedra. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form distorted SeY5 square pyramids that share corners with two equivalent SeY6 octahedra, corners with seven equivalent NY4 tetrahedra, edges with three equivalent SeY6 octahedra, edges with four equivalent SeY5 square pyramids, and an edgeedge with one NY4 tetrahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1716319
title: Materials Data on Ho6Mg(GeS7)2 by Materials Project

description: MgHo6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.56 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the sixth S2- site, S2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SHo3Mg trigonal pyramids that share corners with three SHo3Ge tetrahedra and edges with two equivalent SHo3Mg trigonal pyramids.
DOI: 10.17188/1716320
title: Materials Data on Cs2CoI4 by Materials Project

description: Cs2CoI4 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 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.27 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Co–I bond distances ranging from 2.58–2.60 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co2+ atom.
DOI: 10.17188/1716321
title: Materials Data on Li2MnFe(PO4)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: 10.17188/1716322
title: Materials Data on Na2Mg(SO6)2 by Materials Project

description: Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (2.05 Å) and four longer (2.08 Å) Mg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mg atom.
DOI: 10.17188/1716323
title: Materials Data on Li2Mn3SbO8 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: 10.17188/1716325
title: Materials Data on Nd10(SiGe)3 by Materials Project

description: Nd10(GeSi)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent Si atoms. All Nd–Ge bond lengths are 3.20 Å. All Nd–Si bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ge and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.19 Å) Nd–Ge bond lengths. Both Nd–Si bond lengths are 3.59 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Si atoms. Both Nd–Ge bond lengths are 3.59 Å. There are two shorter (3.04 Å) and one longer (3.19 Å) Nd–Si bond lengths. Ge is bonded in a 9-coordinate geometry to nine Nd atoms. Si is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1716326
title: Materials Data on TmAlGa by Materials Project

description: TmGaAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Ga and six equivalent Al atoms. There are a spread of Tm–Ga bond distances ranging from 3.07–3.45 Å. There are a spread of Tm–Al bond distances ranging from 3.11–3.37 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Tm, one Ga, and three equivalent Al atoms. The Ga–Ga bond length is 2.73 Å. There are two shorter (2.58 Å) and one longer (2.81 Å) Ga–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Tm, three equivalent Ga, and one Al atom. The Al–Al bond length is 2.71 Å.
DOI: 10.17188/1716328
title: Materials Data on Gd8Sb3O8 by Materials Project

description: Gd8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Gd–Sb bond distances ranging from 3.38–3.56 Å. There are a spread of Gd–O bond distances ranging from 2.24–2.37 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Gd–Sb bond distances ranging from 3.33–3.52 Å. There are one shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Gd–Sb bond lengths are 3.27 Å. There are a spread of Gd–O bond distances ranging from 2.26–2.49 Å. In the fourth Gd3+ site, Gd3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. There are one shorter (3.31 Å) and one longer (3.32 Å) Gd–Sb bond lengths. There are a spread of Gd–O bond distances ranging from 2.25–2.36 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Gd3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Gd3+ atoms. There are four 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 in a distorted trigonal planar geometry to three Gd3+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1716330
title: Materials Data on LuCo5P3 by Materials Project

description: LuCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.76–2.82 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.57 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.32 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.29 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one LuP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.21 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1716331
title: Materials Data on Yb11(Mn2C3)6 by Materials Project

description: Yb(Yb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb5(Mn2C3)3 framework. In the Yb5(Mn2C3)3 framework, there are two inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six equivalent C+3.11- atoms to form distorted YbC6 pentagonal pyramids that share corners with six equivalent YbC6 pentagonal pyramids and edges with six equivalent YbC8 hexagonal bipyramids. There are three shorter (2.58 Å) and three longer (2.66 Å) Yb–C bond lengths. In the second Yb+2.91+ site, Yb+2.91+ is bonded to eight C+3.11- atoms to form distorted YbC8 hexagonal bipyramids that share edges with two equivalent YbC8 hexagonal bipyramids, edges with four equivalent YbC6 pentagonal pyramids, and faces with four equivalent YbC8 hexagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.63 Å) Yb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.82 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Yb+2.91+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.36 Å. In the second C+3.11- site, C+3.11- is bonded to four Yb+2.91+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CYb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–71°.
DOI: 10.17188/1716332
title: Materials Data on Na by Materials Project

description: Na is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one sodium molecule. Na is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1716334
title: Materials Data on Ba3BeIr2O9 by Materials Project

description: Ba3BeIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent BeO6 octahedra, and faces with six equivalent IrO6 octahedra. All Ba–O bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent BeO6 octahedra, and faces with five equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.85 Å. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Be–O bond lengths are 1.99 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BeO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (1.99 Å) and three longer (2.04 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Be2+, and one Ir5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1716335
title: Materials Data on Tb3BBr3 by Materials Project

description: Tb3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Tb–B bond lengths are 2.62 Å. There are two shorter (2.95 Å) and two longer (3.07 Å) Tb–Br bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.
DOI: 10.17188/1716336
title: Materials Data on Fe4O3F5 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: 10.17188/1716337
title: Materials Data on Be(GaO2)2 by Materials Project

description: Be(GaO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with six GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Ga3+ atom.
DOI: 10.17188/1716338
title: Materials Data on Nd4V5(Si2O11)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: 10.17188/1716339
title: Materials Data on VOF 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: 10.17188/1716340
title: Materials Data on HgNCl by Materials Project

description: (HgCl)2N2 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two nitrogen molecules and two HgCl sheets oriented in the (0, 0, 1) direction. In each HgCl sheet, Hg2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.84 Å) and two longer (2.91 Å) Hg–Cl bond lengths. Cl1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms.
DOI: 10.17188/1716341
title: Materials Data on Li7Mn4(P2O7)4 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