cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287186
title: Materials Data on CsAlH24(SO10)2 by Materials Project

description: Cs(H2O)6AlO6(H2)6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four hydrogen molecules, eight sulfuric acid molecules, four AlO6 clusters, and four Cs(H2O)6 clusters. In each AlO6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.86 Å. O2- is bonded in a single-bond geometry to one Al3+ atom. In each Cs(H2O)6 cluster, Cs1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.71 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 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. O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.
DOI: 10.17188/1287189
title: Materials Data on K4TeP4(HO2)10 by Materials Project

description: K4P4Te(HO2)10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.76–3.04 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 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 1.49–1.64 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 1.50–1.64 Å. There are five 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 (1.61 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 1.01 Å. 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 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1287190
title: Materials Data on LiInSiO4 by Materials Project

description: LiInSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1287191
title: Materials Data on CaGa2Cu3(RuO6)2 by Materials Project

description: CaCu3Ga2(RuO6)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent RuO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.64 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 1.99 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ru5+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1287194
title: Materials Data on HN by Materials Project

description: N4H3NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four N4H3 clusters. In each N4H3 cluster, there are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.08 Å. In the second N1- site, N1- is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the third N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one N1- and one H1+ atom. The N–H bond length is 1.71 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one N1- atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N1- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1287196
title: Materials Data on H4CN2O by Materials Project

description: CO(NH2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four CO(NH2)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O 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 1.28–1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 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 distorted tetrahedral geometry to one C4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.12 Å) N–H bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six 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. In the sixth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1287199
title: Materials Data on LiPH4NO3F by Materials Project

description: LiPO3FNH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and two LiPO3F sheets oriented in the (0, 0, 1) direction. In each LiPO3F sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1287200
title: Materials Data on Na2PH11O8 by Materials Project

description: Na2PH11O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Na2PH11O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first 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 2.31–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one PHO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. P5+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.82+ site, H+0.82+ 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 water-like geometry to two Na1+ and two H+0.82+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H+0.82+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.82+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1287201
title: Materials Data on CaH8(ClO2)2 by Materials Project

description: CaH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CaH8(O2Cl)2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.74–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. The Ca–Cl bond length is 2.92 Å. There are twelve 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- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.13 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. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ca2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ca2+ and one H1+ atom.
DOI: 10.17188/1287203
title: Materials Data on Na3B3H2O7 by Materials Project

description: Na3B3H2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.
DOI: 10.17188/1287204
title: Materials Data on CaH4NClO5 by Materials Project

description: CaNH4O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH4O5Cl sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. The Ca–Cl bond length is 2.77 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–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 0.99 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1287206
title: Materials Data on TcAgO4 by Materials Project

description: TcAgO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tc7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Tc–O bond lengths are 1.75 Å. Ag1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.55 Å) and four longer (2.67 Å) Ag–O bond lengths. O2- is bonded in a distorted single-bond geometry to one Tc7+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1287207
title: Materials Data on H4NClO5 by Materials Project

description: NH3OHClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydroxyammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1287208
title: Materials Data on NaB3H4O7 by Materials Project

description: NaB3H4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 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 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 0.99 Å. In the fourth 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.