cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199956
title: Materials Data on CaPH3O4 by Materials Project

description: CaPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaPH3O4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent PHO3 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.
DOI: 10.17188/1199957
title: Materials Data on SrPH3O4 by Materials Project

description: SrPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H+0.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one P5+, and one H+0.33+ atom.
DOI: 10.17188/1199958
title: Materials Data on H2SO4 by Materials Project

description: H2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H2SO4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1199959
title: Materials Data on KH6C2S2NO4 by Materials Project

description: KC2NH6S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to one N3- and six O2- atoms to form distorted KNO6 pentagonal bipyramids that share corners with six SCNO2 tetrahedra, edges with two equivalent KNO6 pentagonal bipyramids, and an edgeedge with one SCNO2 tetrahedra. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent KNO6 pentagonal bipyramids, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one KNO6 pentagonal bipyramid. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent KNO6 pentagonal bipyramids and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom.
DOI: 10.17188/1199960
title: Materials Data on PdSe2 by Materials Project

description: PdSe2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two PdSe2 sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1199961
title: Materials Data on RbH6C2S2NO4 by Materials Project

description: RbC2NH6S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded to one N3- and six O2- atoms to form distorted RbNO6 pentagonal bipyramids that share corners with six SCNO2 tetrahedra, edges with two equivalent RbNO6 pentagonal bipyramids, and an edgeedge with one SCNO2 tetrahedra. The Rb–N bond length is 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent RbNO6 pentagonal bipyramids, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one RbNO6 pentagonal bipyramid. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent RbNO6 pentagonal bipyramids and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2- atom.
DOI: 10.17188/1199962
title: Materials Data on CsGaP3HO10 by Materials Project

description: CsGaP3HO10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.72 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1199963
title: Materials Data on Rb2ZnH12(SeO7)2 by Materials Project

description: Rb2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1199964
title: Materials Data on ErH2 by Materials Project

description: ErH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Er–H bond lengths are 2.22 Å. H is bonded to four equivalent Er atoms to form a mixture of edge and corner-sharing HEr4 tetrahedra.
DOI: 10.17188/1199965
title: Materials Data on NaH3O2 by Materials Project

description: NaOHH2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1199966
title: Materials Data on MgP2(H8O5)2 by Materials Project

description: Mg(H2O)6(H2PO2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules and eight magnesium;hexahydrate molecules.
DOI: 10.17188/1199967
title: Materials Data on Tl2CuH12(SO7)2 by Materials Project

description: CuTl2H12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.48 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 (1.67 Å) H–O bond length. 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. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one S6+ atom.
DOI: 10.17188/1199968
title: Materials Data on Rb2CuH12(SO7)2 by Materials Project

description: Rb2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1199969
title: Materials Data on CrHgH18N6Cl5 by Materials Project

description: Cr(NH3)6HgCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two HgCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each HgCl5 cluster, Hg2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.52 Å) and three longer (2.76 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1199970
title: Materials Data on LiHF2 by Materials Project

description: LiHF2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. All Li–F bond lengths are 2.05 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1199971
title: Materials Data on SrB6 by Materials Project

description: SrB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sr–B bond lengths are 3.09 Å. B is bonded in a 1-coordinate geometry to four equivalent Sr and five equivalent B atoms. There is one shorter (1.71 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1199972
title: Materials Data on PW by Materials Project

description: WP is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W3+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing WP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.48–2.56 Å. P3- is bonded in a 6-coordinate geometry to six equivalent W3+ atoms.
DOI: 10.17188/1199973
title: Materials Data on H2S by Materials Project

description: H2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. H1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing HS4 tetrahedra. All H–S bond lengths are 1.99 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent H1+ atoms.
DOI: 10.17188/1199974
title: Materials Data on Th4H15 by Materials Project

description: Th4H15 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded to twelve H atoms to form a mixture of edge and face-sharing ThH12 cuboctahedra. There are a spread of Th–H bond distances ranging from 2.29–2.46 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms. In the second H site, H is bonded to four equivalent Th atoms to form corner-sharing HTh4 tetrahedra.