cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277421
title: Materials Data on P2H6C5N2Cl4O by Materials Project

description: C5P2N2H6OCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3-dimethyl-1,3-(tetrachloro-1,3-diphosphetane-1,3-diyl)urea molecules. there are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the third C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the fourth C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.24 Å. In the fifth C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. O2- is bonded in a single-bond geometry to one C+0.80- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom.
DOI: 10.17188/1277423
title: Materials Data on PH3W(CO)5 by Materials Project

description: W(CO)5(PH3) crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine molecules and four W(CO)5 clusters. In each W(CO)5 cluster, W6+ is bonded in a square pyramidal geometry to five C+0.80- atoms. There are a spread of W–C bond distances ranging from 2.03–2.08 Å. There are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom.
DOI: 10.17188/1277425
title: Materials Data on CeFeAsO by Materials Project

description: CeFeAsO is Parent of FeAs superconductors structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are a spread of Ce–As bond distances ranging from 3.20–3.23 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.27 Å) and two longer (3.28 Å) Ce–As bond lengths. There are a spread of Ce–O bond distances ranging from 2.33–2.35 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.62 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1277427
title: Materials Data on GaH19C8 by Materials Project

description: GaC8H19 is Copper structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six GaC8H19 clusters. Ga3+ is bonded to two equivalent C+2.75- and two equivalent H1+ atoms to form corner-sharing GaH2C2 tetrahedra. Both Ga–C bond lengths are 2.05 Å. Both Ga–H bond lengths are 1.77 Å. There are four inequivalent C+2.75- sites. In the first C+2.75- site, C+2.75- is bonded to one Ga3+ and three C+2.75- atoms to form corner-sharing CGaC3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.54 Å) C–C bond length. In the second C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom.
DOI: 10.17188/1277428
title: Materials Data on K2Hg(CN)4 by Materials Project

description: K2Hg(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent N3- atoms to form distorted edge-sharing KN6 octahedra. All K–N bond lengths are 2.97 Å. Hg2+ is bonded to four equivalent C2+ atoms to form HgC4 tetrahedra that share corners with four equivalent NK3C tetrahedra. All Hg–C bond lengths are 2.21 Å. C2+ is bonded in a single-bond geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three equivalent K1+ and one C2+ atom to form distorted NK3C tetrahedra that share a cornercorner with one HgC4 tetrahedra, corners with nine equivalent NK3C tetrahedra, and edges with three equivalent NK3C tetrahedra.
DOI: 10.17188/1277430
title: Materials Data on CuH10SO9 by Materials Project

description: Cu(OH)2Cu(H3O2)2(H2)3(HO2)2(H2SO2)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one copper(ii) hydroxide molecule, four hydrogen molecules, two hydrogen peroxide molecules, two hydrogen peroxide molecules, one Cu(H3O2)2 cluster, and two H2SO2 clusters. In the Cu(H3O2)2 cluster, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.20 Å) Cu–O bond lengths. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom. In each H2SO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.48 Å) and one longer (1.69 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1277432
title: Materials Data on KDyH2C2SO9 by Materials Project

description: KDyC2H2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.19 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Dy3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Dy3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Dy3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S4+ atom.
DOI: 10.17188/1277435
title: Materials Data on GaCoPH18C9NCl2O3 (SG:11) 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: 10.17188/1277437
title: Materials Data on KCa4Si8H16O28F by Materials Project

description: (KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.64 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Ca–H bond lengths are 2.36 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–2.01 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1277438
title: Materials Data on DyGaCo by Materials Project

description: DyCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Dy–Co bond distances ranging from 2.84–2.91 Å. There are a spread of Dy–Ga bond distances ranging from 2.99–3.08 Å. Co is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.51 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Co atoms.
DOI: 10.17188/1277439
title: Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project

description: DyH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two DyH6(CO3)3 clusters. In each DyH6(CO3)3 cluster, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six 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 (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Dy3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms.
DOI: 10.17188/1277441
title: Materials Data on LaFeO3 by Materials Project

description: LaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom.
DOI: 10.17188/1277442
title: Materials Data on ZnH4SeO6 by Materials Project

description: ZnH4SeO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.24 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.
DOI: 10.17188/1277443
title: Materials Data on HgTe(H2O3)2 by Materials Project

description: HgTe(H2O3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HgTe(H2O3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.