cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730768
title: Materials Data on Li2Ti3CoO8 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: 10.17188/1730770
title: Materials Data on Ce3Sn3Ge2 by Materials Project

description: Ce3Sn3Ge2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Ge atoms. There are three shorter (3.20 Å) and three longer (3.32 Å) Ce–Sn bond lengths. All Ce–Ge bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to six equivalent Sn and six equivalent Ge atoms to form face-sharing CeSn6Ge6 cuboctahedra. All Ce–Sn bond lengths are 3.43 Å. All Ce–Ge bond lengths are 3.30 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. In the second Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. Ge is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.
DOI: 10.17188/1730771
title: Materials Data on Ca2CrSbO6 by Materials Project

description: Ca2CrSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Cr3+, and one Sb5+ atom to form distorted corner-sharing OCa2CrSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Cr3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Cr3+, and one Sb5+ atom.
DOI: 10.17188/1730772
title: Materials Data on MnZnGeO4 by Materials Project

description: MnZnGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent ZnO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Mn–O bond distances ranging from 2.16–2.35 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 2.14–2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Ge–O bond distances ranging from 1.77–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Mn2+, two equivalent Zn2+, and one Ge4+ atom to form distorted corner-sharing OMnZn2Ge tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1730773
title: Materials Data on Ni3AgP3(HO6)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: 10.17188/1730774
title: Materials Data on Li2Nb2W2O13 by Materials Project

description: Li2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.
DOI: 10.17188/1730775
title: Materials Data on AlTeH6C2Cl3 by Materials Project

description: AlC2H6TeCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeCl3 clusters. Al3+ is bonded in a distorted tetrahedral geometry to one Te2- and three Cl1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1730776
title: Materials Data on Li2Ni3TeO8 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: 10.17188/1730777
title: Materials Data on Li2MoO4 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: 10.17188/1730778
title: Materials Data on Cs3As by Materials Project

description: Cs3As crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3As ribbons oriented in the (0, 0, 1) direction. Cs1+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Cs–As bond lengths are 3.64 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms.
DOI: 10.17188/1730779
title: Materials Data on ErMgPd2 by Materials Project

description: MgErPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.91 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 2.91 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1730780
title: Materials Data on HoGePd by Materials Project

description: HoPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.22 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.24 Å) Ho–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Ho–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.02 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.82 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1730781
title: Materials Data on SmGePd by Materials Project

description: SmPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.05–3.18 Å. There are a spread of Sm–Ge bond distances ranging from 3.17–3.30 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.17 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.01–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.10 Å. There are one shorter (2.58 Å) and two longer (2.60 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three equivalent Ge atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.60–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three Pd, and one Ge atom.
DOI: 10.17188/1730782
title: Materials Data on Fe3Au by Materials Project

description: Fe3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and four equivalent Au atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.88 Å. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Au bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to eight equivalent Fe and four equivalent Au atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Fe–Au bond lengths. Au is bonded to twelve Fe atoms to form a mixture of face and corner-sharing AuFe12 cuboctahedra.
DOI: 10.17188/1730784
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted corner-sharing CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.68–2.81 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with two CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 tetrahedra that share corners with three CeSe4 tetrahedra and corners with two equivalent CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.69–2.80 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1730785
title: Materials Data on LiSNO4 by Materials Project

description: (LiSO4)2N2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1730786
title: Materials Data on CuPb3 by Materials Project

description: CuPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Pb atoms to form CuPb12 cuboctahedra that share corners with twelve equivalent CuPb12 cuboctahedra, edges with twenty-four equivalent PbCu4Pb8 cuboctahedra, faces with six equivalent CuPb12 cuboctahedra, and faces with twelve equivalent PbCu4Pb8 cuboctahedra. All Cu–Pb bond lengths are 3.37 Å. Pb is bonded to four equivalent Cu and eight equivalent Pb atoms to form distorted PbCu4Pb8 cuboctahedra that share corners with twelve equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen equivalent PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen equivalent PbCu4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.37 Å.
DOI: 10.17188/1730787
title: Materials Data on LaNdCuO4 by Materials Project

description: LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1730788
title: Materials Data on Li4V3CrO8 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: 10.17188/1730789
title: Materials Data on Mg9(FeN4)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: 10.17188/1730790
title: Materials Data on TlCu7Se4 by Materials Project

description: TlCu7Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.62 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.65 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cu1+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1730791
title: Materials Data on Li3Mn4(PO4)6 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: 10.17188/1730792
title: Materials Data on Ba(OsN2)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: 10.17188/1730793
title: Materials Data on LiCo5O8 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: 10.17188/1730794
title: Materials Data on CdS2 by Materials Project

description: CdS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S1- atoms to form CdS6 octahedra that share corners with twelve equivalent CdS6 octahedra and corners with six equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Cd–S bond lengths are 2.74 Å. S1- is bonded to three equivalent Cd2+ and one S1- atom to form SCd3S tetrahedra that share corners with three equivalent CdS6 octahedra and corners with fifteen equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 73°. The S–S bond length is 2.09 Å.
DOI: 10.17188/1730795
title: Materials Data on CaSnHg2 by Materials Project

description: CaHg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaHg2Sn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.10 Å. Hg is bonded in a linear geometry to one Ca and one Sn atom. The Hg–Sn bond length is 2.87 Å. Sn is bonded in a linear geometry to two equivalent Hg atoms.