cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285489
title: Materials Data on Fe2(MoO4)3 by Materials Project

description: Fe2(MoO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.78–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent FeO5 square pyramids, corners with three MoO5 trigonal bipyramids, and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with two equivalent MoO5 trigonal bipyramids, and edges with two MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Mo6+ and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.
DOI: 10.17188/1285491
title: Materials Data on YbSi6H54(C6N)3 by Materials Project

description: YbSi6H54(C6N)3 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two ytterbium bis(trimethylsilyl)amide molecules. Yb is bonded in a distorted trigonal non-coplanar geometry to three equivalent N atoms. All Yb–N bond lengths are 2.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.72 Å. There are six inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N is bonded in a trigonal planar geometry to one Yb and two Si atoms. There are eighteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1285492
title: Materials Data on CsMnMo(OF)3 by Materials Project

description: CsMnMoO3F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (3.04 Å) and one longer (3.20 Å) Cs–F bond lengths. Mo6+ is bonded to four O2- and two equivalent F1- atoms to form MoO4F2 octahedra that share corners with two equivalent MoO4F2 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.84 Å) and two longer (1.94 Å) Mo–O bond length. Both Mo–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1285493
title: Materials Data on K2BaNi(NO2)6 by Materials Project

description: K2BaNi(NO2)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.39 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.16 Å. Ni2+ is bonded in a 2-coordinate geometry to two equivalent N3+ atoms. Both Ni–N bond lengths are 1.78 Å. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one O2- atom. The N–O bond length is 1.21 Å. In the fourth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.
DOI: 10.17188/1285495
title: Materials Data on BaLa3TiCr3O12 by Materials Project

description: BaLa3TiCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.21 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.97 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1285497
title: Materials Data on B3H52C16(NO)12 by Materials Project

description: (BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In four of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom.
DOI: 10.17188/1285498
title: Materials Data on LiAlSiH2O5 (SG:33) 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: 10.17188/1285499
title: Materials Data on AlH4(SeO4)2 by Materials Project

description: AlH4(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two H and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Se atom.
DOI: 10.17188/1285500
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.97 Å. There are a spread of K–O bond distances ranging from 2.65–3.05 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.83–2.91 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 four equivalent KO6 pentagonal pyramids. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one KO6 pentagonal pyramid. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.
DOI: 10.17188/1285503
title: Materials Data on LiH2SNO3 by Materials Project

description: LiSO3NH2 crystallizes in the orthorhombic Pca2_1 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 two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.
DOI: 10.17188/1285505
title: Materials Data on RbAs2H5O8 by Materials Project

description: RbH5(AsO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one As5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one As5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom.