cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200132
title: Materials Data on CuH2SO5 by Materials Project

description: CuH2SO5 crystallizes in the triclinic P-1 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 CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.98–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.98–2.55 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 (1.71 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms.
DOI: 10.17188/1200133
title: Materials Data on CsAlH24(SeO10)2 by Materials Project

description: CsAlH24(SeO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.27 Å. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. There are four 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 (1.68 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 (1.59 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 0.99 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 (1.75 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.
DOI: 10.17188/1200134
title: Materials Data on CrH8C4(S2N3)2 by Materials Project

description: CrC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Cr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent S2- atoms. Both Cr–N bond lengths are 2.00 Å. There are two shorter (2.46 Å) and two longer (3.10 Å) Cr–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 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. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cr2+, one C4+, and one S2- atom. The N–S bond length is 2.93 Å. There are four 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cr2+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1200135
title: Materials Data on CaH4SeO6 by Materials Project

description: CaH4SeO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SeO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 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 0.99 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. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1200136
title: Materials Data on K2H12Ru(SO7)2 by Materials Project

description: K2RuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. Ru2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 2.12–2.16 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 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 one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ru2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ru2+, and two H1+ atoms.
DOI: 10.17188/1200137
title: Materials Data on TiFe2 by Materials Project

description: Fe2Ti is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Fe atoms. There are one shorter (2.92 Å) and three longer (2.93 Å) Ti–Ti bond lengths. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths.
DOI: 10.17188/1200138
title: Materials Data on MgH2(SeO4)2 by Materials Project

description: MgH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one Se6+ atom.
DOI: 10.17188/1200139
title: Materials Data on ZnH2(SeO4)2 by Materials Project

description: ZnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom.
DOI: 10.17188/1200140
title: Materials Data on As2Os by Materials Project

description: OsAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os2- is bonded to six equivalent As1+ atoms to form a mixture of distorted edge and corner-sharing OsAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.47 Å) and four longer (2.51 Å) Os–As bond lengths. As1+ is bonded in a distorted trigonal planar geometry to three equivalent Os2- atoms.
DOI: 10.17188/1200141
title: Materials Data on AlH18C3(N3F2)3 by Materials Project

description: (CN3H6)3AlF6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four guanidinium molecules and eight AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.85 Å. F1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1200142
title: Materials Data on Rb2CuH4(Cl2O)2 by Materials Project

description: Rb2CuH4(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Rb–Cl bond lengths are 3.45 Å. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cu2+ atom.
DOI: 10.17188/1200143
title: Materials Data on LiB2H3O5 by Materials Project

description: LiB2H3O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. 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 1.37–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. All B–O bond lengths are 1.49 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the second O2- site, O2- is bonded to one Li1+, two B3+, and one H1+ atom to form distorted corner-sharing OLiB2H tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one H1+ atom.
DOI: 10.17188/1200144
title: Materials Data on Ga2P3(HO3)3 by Materials Project

description: Ga2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one GaO6 octahedra. There are three shorter (1.92 Å) and three longer (2.08 Å) Ga–O bond lengths. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1200145
title: Materials Data on BaHClO by Materials Project

description: BaHOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.32–3.38 Å. 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 distorted single-bond geometry to three equivalent Ba2+ and one H1+ atom. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1200146
title: Materials Data on MgH8(IO5)2 by Materials Project

description: MgH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. 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 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 distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1200147
title: Materials Data on Tb2O3 by Materials Project

description: Tb2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–O bond distances ranging from 2.22–2.50 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.75 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Tb3+ atoms to form OTb6 octahedra that share corners with six OTb4 tetrahedra, corners with two equivalent OTb4 trigonal pyramids, edges with two equivalent OTb6 octahedra, edges with four equivalent OTb5 square pyramids, and edges with six OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with two equivalent OTb6 octahedra, corners with two equivalent OTb5 square pyramids, corners with four OTb4 tetrahedra, corners with six equivalent OTb4 trigonal pyramids, an edgeedge with one OTb6 octahedra, edges with two equivalent OTb5 square pyramids, and an edgeedge with one OTb4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 trigonal pyramids that share a cornercorner with one OTb6 octahedra, corners with two equivalent OTb5 square pyramids, corners with nine OTb4 tetrahedra, corners with two equivalent OTb4 trigonal pyramids, edges with three equivalent OTb5 square pyramids, and edges with two equivalent OTb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share a cornercorner with one OTb6 octahedra, corners with five equivalent OTb5 square pyramids, corners with four OTb4 tetrahedra, corners with three equivalent OTb4 trigonal pyramids, edges with two equivalent OTb6 octahedra, an edgeedge with one OTb5 square pyramid, and edges with two equivalent OTb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O2- site, O2- is bonded to five Tb3+ atoms to form distorted OTb5 square pyramids that share corners with seven OTb4 tetrahedra, corners with two equivalent OTb4 trigonal pyramids, edges with two equivalent OTb6 octahedra, edges with two equivalent OTb5 square pyramids, edges with three OTb4 tetrahedra, and edges with three equivalent OTb4 trigonal pyramids.
DOI: 10.17188/1200148
title: Materials Data on Be3As2(H2O5)2 by Materials Project

description: Be3As2(H2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.66 Å) Be–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.76 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 (1.72 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.