cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711457
title: Materials Data on Ca3Mg2Fe(CO3)6 by Materials Project

description: Ca3Mg2Fe(CO3)6 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.38–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.41 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.14 Å) and four longer (2.16 Å) Fe–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom.
DOI: 10.17188/1711458
title: Materials Data on Mo3O8 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: 10.17188/1711459
title: Materials Data on K3SmCl6 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: 10.17188/1711460
title: Materials Data on La4Co3O10 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: 10.17188/1711461
title: Materials Data on TbAgSn2 by Materials Project

description: TbAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Ag and eight equivalent Sn atoms to form TbAg4Sn8 cuboctahedra that share corners with twelve equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, faces with six equivalent TbAg4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Tb–Ag bond lengths are 3.29 Å. All Tb–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Tb and eight equivalent Sn atoms to form AgTb4Sn8 cuboctahedra that share corners with twelve equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with six equivalent AgTb4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Tb, four equivalent Ag, and four equivalent Sn atoms to form distorted SnTb4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnTb4Ag4Sn4 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, and faces with ten equivalent SnTb4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.
DOI: 10.17188/1711462
title: Materials Data on Ca2Al3H3O8 by Materials Project

description: Ca2Al3H3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom.
DOI: 10.17188/1711464
title: Materials Data on Ni6O7 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: 10.17188/1711465
title: Materials Data on BaU2V2(HO3)4 by Materials Project

description: BaU2V2(HO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are two shorter (2.90 Å) and two longer (2.94 Å) Ba–H bond lengths. All Ba–O bond lengths are 2.66 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U4+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one V5+ atom.
DOI: 10.17188/1711466
title: Materials Data on Ge7HN3O20 by Materials Project

description: (Ge7HO20)2(N2)3 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of three ammonia molecules and one Ge7HO20 framework. In the Ge7HO20 framework, there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent OO4 trigonal pyramids. All Ge–O bond lengths are 1.76 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.81 Å) and three longer (2.08 Å) Ge–O bond length. H1+ is bonded to four equivalent O2- atoms to form HO4 tetrahedra that share corners with four equivalent OO4 trigonal pyramids. All H–O bond lengths are 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four O2- atoms to form OO4 trigonal pyramids that share a cornercorner with one HO4 tetrahedra and corners with three equivalent GeO4 tetrahedra. There are one shorter (2.61 Å) and three longer (3.07 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ge4+, one H1+, and one O2- atom.
DOI: 10.17188/1711467
title: Materials Data on Tl3Ga by Materials Project

description: Tl3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Ga atoms. All Tl–Tl bond lengths are 3.36 Å. All Tl–Ga bond lengths are 3.36 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1711468
title: Materials Data on Th2Br2N by Materials Project

description: Th2NBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2NBr2 cluster. Th is bonded in a linear geometry to one N and one Br atom. The Th–N bond length is 2.07 Å. The Th–Br bond length is 2.73 Å. N is bonded in a linear geometry to two equivalent Th atoms. Br is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1711469
title: Materials Data on TiAuBr by Materials Project

description: TiAuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Au1- and four equivalent Br1- atoms to form a mixture of distorted face and corner-sharing TiAu6Br4 tetrahedra. All Ti–Au bond lengths are 3.20 Å. All Ti–Br bond lengths are 2.77 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Br1- atoms. All Au–Br bond lengths are 2.77 Å. Br1- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Au1- atoms.
DOI: 10.17188/1711470
title: Materials Data on VSnPO5 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: 10.17188/1711471
title: Materials Data on RbMn4O8 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: 10.17188/1711472
title: Materials Data on AlO2 by Materials Project

description: AlO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.
DOI: 10.17188/1711473
title: Materials Data on InRhO3 by Materials Project

description: RhInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are four shorter (2.05 Å) and two longer (2.13 Å) Rh–O bond lengths. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids.
DOI: 10.17188/1711474
title: Materials Data on Li5MnO4 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: 10.17188/1711475
title: Materials Data on K2CoH4(I2O7)2 by Materials Project

description: K2CoH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Co2+, and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.74 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Co2+, and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1711476
title: Materials Data on Na3ThB24 by Materials Project

description: Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.
DOI: 10.17188/1711477
title: Materials Data on Cs2YAuI6 by Materials Project

description: Cs2YAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent AuI6 octahedra. All Cs–I bond lengths are 4.30 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.04 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.04 Å. I1- is bonded to four equivalent Cs1+, one Y3+, and one Au1+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4YAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1711478
title: Materials Data on Fe3SnSb by Materials Project

description: Fe3SnSb crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two equivalent Sn, and three equivalent Sb atoms. All Fe–Fe bond lengths are 2.59 Å. There are one shorter (2.61 Å) and one longer (2.79 Å) Fe–Sn bond lengths. All Fe–Sb bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, three equivalent Sn, and two equivalent Sb atoms. All Fe–Fe bond lengths are 2.57 Å. All Fe–Sn bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.82 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to six Fe, three equivalent Sn, and three equivalent Sb atoms to form face-sharing FeFe6Sn3Sb3 cuboctahedra. All Fe–Sn bond lengths are 2.98 Å. All Fe–Sb bond lengths are 2.99 Å. Sn is bonded in a 11-coordinate geometry to eight Fe and three equivalent Sb atoms. All Sn–Sb bond lengths are 3.11 Å. Sb is bonded in a 11-coordinate geometry to eight Fe and three equivalent Sn atoms.
DOI: 10.17188/1711479
title: Materials Data on GaHg3AsSCl4 by Materials Project

description: Hg3AsSGaCl4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four GaCl4 clusters and two Hg3AsS sheets oriented in the (0, 0, 1) direction. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each Hg3AsS sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.53 Å. The Hg–S bond length is 2.47 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.