cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287714
title: Materials Data on Na3GaP2H2O9 by Materials Project

description: Na3Ga(OH)(HPO4)(PO4) crystallizes in the monoclinic C2/m 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 distorted NaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ga–O bond distances ranging from 1.96–2.05 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 edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.58 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 two equivalent NaO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. 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 (1.64 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one P5+, and one H1+ atom to form distorted edge-sharing ONa2PH tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ga3+, and one H1+ atom.
DOI: 10.17188/1287716
title: Materials Data on Li2P2H2O7 by Materials Project

description: Li2P2H2O7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1287717
title: Materials Data on K2HI2ClO6 by Materials Project

description: K2HO6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. There are one shorter (3.22 Å) and one longer (3.33 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are one shorter (3.22 Å) and one longer (3.31 Å) K–Cl bond lengths. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.96 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.09 Å. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.07 Å. Cl1- is bonded in a 6-coordinate geometry to four K1+ and two I5+ atoms.
DOI: 10.17188/1287718
title: Materials Data on K2In2P2HO10 by Materials Project

description: K2In2P2HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two In, and one H atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one In, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K and two In atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one In, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom.
DOI: 10.17188/1287719
title: Materials Data on CaH4Se2O7 by Materials Project

description: CaH4Se2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.55 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 (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third 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 fourth 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 Se4+ sites. In the first 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 1.69–1.83 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1287720
title: Materials Data on KCaP3(HO2)6 by Materials Project

description: KCaP3H4O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KCaP3H4O11 framework. In the KCaP3H4O11 framework, K1+ is bonded in a 1-coordinate geometry to two H1+ and eleven O2- atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.70–3.50 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.65 Å. There are three 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 1.50–1.63 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 1.50–1.63 Å. In the third 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 1.50–1.64 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one 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. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.
DOI: 10.17188/1287721
title: Materials Data on CuPH6NO5 by Materials Project

description: CuPH2O5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 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 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 (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five 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 trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1287722
title: Materials Data on P2H4RhO9 by Materials Project

description: RhP2H4O9 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two RhP2H4O9 ribbons oriented in the (0, 0, 1) direction. Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Rh–O bond distances ranging from 1.95–2.25 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 RhO5 square pyramids. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RhO5 square pyramids. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. 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 (1.70 Å) H–O bond length. 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 (1.73 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 0.98 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rh4+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rh4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rh4+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom.
DOI: 10.17188/1287725
title: Materials Data on P2H4PbO8 by Materials Project

description: PbP2H4O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one PbP2H4O8 ribbon oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 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 1.50–1.65 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 1.50–1.61 Å. 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 0.99 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. 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1287726
title: Materials Data on InH5(NF)2 by Materials Project

description: InH5(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InH5(NF)2 sheet oriented in the (-1, 0, 2) direction. In3+ is bonded to three N3- and three F1- atoms to form a mixture of distorted corner and edge-sharing InN3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–N bond distances ranging from 2.20–2.26 Å. There are a spread of In–F bond distances ranging from 2.14–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent In3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1287727
title: Materials Data on Cs2MgH8(CO5)2 by Materials Project

description: Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.