cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287728
title: Materials Data on BaCaP2(HO4)2 by Materials Project

description: BaCaP2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. 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 (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.41 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ca2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1287729
title: Materials Data on NaH5S2O9 by Materials Project

description: (NaH4(SO3)2)2H2O2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; four water molecules; four water molecules; and one NaH4(SO3)2 sheet oriented in the (1, 0, 0) direction. In the NaH4(SO3)2 sheet, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. There are four 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 1.40 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom.
DOI: 10.17188/1287730
title: Materials Data on TbH12S2NO12 by Materials Project

description: TbH6S2O11NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two TbH6S2O11 sheets oriented in the (0, 1, 0) direction. In each TbH6S2O11 sheet, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.61 Å. There are six 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 0.98 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom.
DOI: 10.17188/1287731
title: Materials Data on LaHg by Materials Project

description: LaHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.39 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1287732
title: Materials Data on Na2Zn(HO)4 by Materials Project

description: Na2Zn(OH)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.41 Å. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.97 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 Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Zn2+, and one H1+ atom.
DOI: 10.17188/1287733
title: Materials Data on MgH12(NO6)2 by Materials Project

description: Mg(H2O)6(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four nitric acid molecules.
DOI: 10.17188/1287734
title: Materials Data on Cu2H2Se2O7 by Materials Project

description: Cu2H2Se2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Cu–O bond distances ranging from 1.95–2.65 Å. There are two 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 (1.70 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. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Se4+ atom.
DOI: 10.17188/1287735
title: Materials Data on BH10C2N5O3 by Materials Project

description: BC2N5H8O2H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four water molecules and four BC2N5H8O2 clusters. In each BC2N5H8O2 cluster, B3+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) B–N bond length. Both B–O bond lengths are 1.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are eight 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 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 N3- atom. 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom.
DOI: 10.17188/1287736
title: Materials Data on RbSrP3(HO2)6 by Materials Project

description: RbSrP3(HO2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.27 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two equivalent H1+ atoms.
DOI: 10.17188/1287737
title: Materials Data on H8C2(N2O)3 by Materials Project

description: C2N5H8NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four biguanide-3-ium molecules and four nitric acid molecules.
DOI: 10.17188/1287738
title: Materials Data on H9C2N7O6 by Materials Project

description: C2N5H9(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ac1nqwip molecules and eight nitric acid molecules.
DOI: 10.17188/1287741
title: Materials Data on NaH5(SO4)3 by Materials Project

description: NaH(SO3)2H2O2H2SO2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; four water molecules; two H2SO2 clusters; and one NaH(SO3)2 ribbon oriented in the (1, 0, 0) direction. 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 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 S6+ atom. The H–S bond length is 1.39 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.65 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the NaH(SO3)2 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.47 Å) and one longer (1.97 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one S6+, and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.
DOI: 10.17188/1287742
title: Materials Data on BeH8(IO5)2 by Materials Project

description: BeH8(O5I)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two BeH8(O5I)2 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are four 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 (1.67 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 (1.01 Å) and one longer (1.63 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1287743
title: Materials Data on Sm3Ir by Materials Project

description: Sm3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sm3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) Sm–Ir bond lengths. In the second Sm site, Sm is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Sm–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six Sm atoms.
DOI: 10.17188/1287769
title: Materials Data on Ce2H16S3O20 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: 10.17188/1287772
title: Materials Data on Rb3P3(HO3)4 by Materials Project

description: Rb3P3H2O11H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Rb3P3H2O11 framework. In the Rb3P3H2O11 framework, there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to one P, one H, and seven O atoms. The Rb–P bond length is 2.35 Å. The Rb–H bond length is 2.59 Å. There are a spread of Rb–O bond distances ranging from 2.26–3.35 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.20 Å. In the third Rb site, Rb is bonded in a 3-coordinate geometry to one H and three O atoms. The Rb–H bond length is 2.43 Å. There are a spread of Rb–O bond distances ranging from 2.27–3.12 Å. There are three inequivalent P sites. In the first P site, P is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.35–1.57 Å. In the second P site, P is bonded in a 1-coordinate geometry to one Rb and three O atoms. There are a spread of P–O bond distances ranging from 1.09–1.79 Å. In the third P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–2.46 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Rb and one O atom. The H–O bond length is 1.43 Å. In the second H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in an L-shaped geometry to one Rb and one O atom. The O–O bond length is 1.82 Å. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Rb and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two P atoms.