cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286467
title: Materials Data on Mg3B2H9SO13F by Materials Project

description: Mg3B2H7SO13FH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mg3B2H7SO13F framework. In the Mg3B2H7SO13F framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. The Mg–F bond length is 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form distorted corner-sharing MgO4F square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. The Mg–F bond length is 1.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 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 (1.02 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one H1+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.
DOI: 10.17188/1286471
title: Materials Data on Ba(H9O5)2 by Materials Project

description: Ba(H3O4)2(H2)4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules; eight water molecules; and two Ba(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each Ba(H3O4)2 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.43–3.17 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.44 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom.
DOI: 10.17188/1286472
title: Materials Data on Na6TeP6(H2O5)6 by Materials Project

description: Na6P6Te(H2O5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Te–O bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two Na and two equivalent H atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms.
DOI: 10.17188/1286474
title: Materials Data on KMg2B12H19O30 (SG:15) 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: 10.17188/1286477
title: Materials Data on Cs2H4RuNCl5O3 by Materials Project

description: Cs2RuNH4O3Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.11 Å. There are a spread of Cs–Cl bond distances ranging from 3.48–4.05 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+, one O2-, and four Cl1- atoms. The Ru–N bond length is 1.73 Å. The Ru–O bond length is 2.12 Å. There are one shorter (2.39 Å) and three longer (2.41 Å) Ru–Cl bond lengths. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 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 1.01 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ atoms.
DOI: 10.17188/1286478
title: Materials Data on ZrH6NOF5 by Materials Project

description: ZrH2OF5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrH2OF5 framework. In the ZrH2OF5 framework, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 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. O2- is bonded in a water-like geometry to one Zr4+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1286479
title: Materials Data on H5CSN2ClO4 by Materials Project

description: NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. 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 S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1286480
title: Materials Data on Ru3C10I2O9 by Materials Project

description: RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.
DOI: 10.17188/1286481
title: Materials Data on H26Os2N12Cl4O9 by Materials Project

description: (OsH12(N3O2)2)2H2O(Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, four water molecules, and eight OsH12(N3O2)2 clusters. In each OsH12(N3O2)2 cluster, Os8+ is bonded in an octahedral geometry to five N+1.67- and one O2- atom. There are a spread of Os–N bond distances ranging from 1.74–2.16 Å. The Os–O bond length is 2.05 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. In the third N+1.67- site, N+1.67- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Os8+ and one N+1.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1286482
title: Materials Data on GdH18C3S3(O2F)9 by Materials Project

description: Gd(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.44 Å) and three longer (2.55 Å) Gd–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms.
DOI: 10.17188/1286484
title: Materials Data on Na3H6Ir by Materials Project

description: Na3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.39–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.16–2.65 Å. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.67–1.69 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Ir3+ atom. In the second H1- site, H1- is bonded to four Na1+ and one Ir3+ atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the third H1- site, H1- is bonded to four Na1+ and one Ir3+ atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Ir3+ atom.
DOI: 10.17188/1286485
title: Materials Data on Ca3Be2P4(HO2)10 by Materials Project

description: Ca3Be2P4(HO2)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 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 a cornercorner with one CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five 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 (1.02 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 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ 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 distorted trigonal planar geometry to one Ca2+, one Be2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Be2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom.