cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285607
title: Materials Data on K2H2RhCl5O by Materials Project

description: K2RhH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.71 Å. Rh3+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Rh–O bond length is 1.76 Å. There are two shorter (2.44 Å) and one longer (2.45 Å) Rh–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.29 Å. O2- is bonded in a single-bond geometry to one Rh3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Rh3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Rh3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh3+ atom.
DOI: 10.17188/1285609
title: Materials Data on Na2PHO4 by Materials Project

description: Na2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1285610
title: Materials Data on Li2H2BrN by Materials Project

description: Li2Br(NH2) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 2.10 Å. There are one shorter (2.61 Å) and one longer (3.06 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 1.96 Å. There are one shorter (2.60 Å) and one longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N3-, two H1+, and one Br1- atom. There are one shorter (2.12 Å) and one longer (2.16 Å) Li–N bond lengths. There is one shorter (1.81 Å) and one longer (2.03 Å) Li–H bond length. The Li–Br bond length is 2.72 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3- atom. The N–N bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a T-shaped geometry to one Li1+ and two Br1- atoms. There is one shorter (1.91 Å) and one longer (1.99 Å) H–Br bond length. In the second H1+ site, H1+ is bonded in a T-shaped geometry to three Li1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent H1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent H1+ atoms.
DOI: 10.17188/1285611
title: Materials Data on CsGaP3HO10 by Materials Project

description: CsGaP3HO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.42 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 1.97–2.00 Å. There are three 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 45–46°. There are a spread of P–O bond distances ranging from 1.52–1.65 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 46–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1285612
title: Materials Data on RbPH4O5 by Materials Project

description: RbPH4O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-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 2.91–3.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 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 (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and 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 O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1285613
title: Materials Data on LaMg2H7 by Materials Project

description: LaMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to seven H1- atoms to form distorted MgH7 pentagonal bipyramids that share corners with two equivalent LaH12 cuboctahedra, corners with two equivalent MgH7 pentagonal bipyramids, edges with four equivalent LaH12 cuboctahedra, and edges with four equivalent MgH7 pentagonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.92–2.12 Å. La3+ is bonded to twelve H1- atoms to form distorted LaH12 cuboctahedra that share corners with four equivalent MgH7 pentagonal bipyramids, edges with eight equivalent MgH7 pentagonal bipyramids, and faces with four equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.38–2.53 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing HLa2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent La3+ atoms.
DOI: 10.17188/1285615
title: Materials Data on InRe4H8NO20 by Materials Project

description: (Re4In(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two Re4In(H2O5)4 clusters. In each Re4In(H2O5)4 cluster, Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.30 Å) In–O bond lengths. 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 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one In3+ atom.
DOI: 10.17188/1285616
title: Materials Data on Ti2P2H4O11 by Materials Project

description: Ti2P2H4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ti4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1285617
title: Materials Data on Li2Sn(H5O4)2 by Materials Project

description: Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 1.00 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 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.
DOI: 10.17188/1285619
title: Materials Data on La2(GeO3)3 by Materials Project

description: La2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ge–O bond distances ranging from 1.82–1.97 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom.
DOI: 10.17188/1285620
title: Materials Data on UP2H6O7 by Materials Project

description: UP2H6O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the second P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.85 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. In the fifth H site, H is bonded in a single-bond geometry to one P5+ atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (2.03 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one H atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one P5+, and one H atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1285622
title: Materials Data on UP3H7O8 by Materials Project

description: UP3H7O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There is one shorter (1.40 Å) and one longer (1.41 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.54 Å. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one P+2.33+, and one H+0.71+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P+2.33+ and one H+0.71+ atom.
DOI: 10.17188/1285623
title: Materials Data on H6CSBrN3 by Materials Project

description: CN3H6SBr crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight aminocarbamothioylazanium molecules and eight hydrobromic acid molecules.