cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280153
title: Materials Data on CeH3(CO2)3 by Materials Project

description: Ce(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.60 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C2+ atom.
DOI: 10.17188/1280154
title: Materials Data on Rb2H4Pt by Materials Project

description: (Rb)2PtH4 is Fluorite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two platinum tetrahydride molecules and four rubidium molecules.
DOI: 10.17188/1280155
title: Materials Data on K3H5Pd by Materials Project

description: K3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–2.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pd2+ atom.
DOI: 10.17188/1280156
title: Materials Data on Cu2H3ClO3 by Materials Project

description: Cu2(OH)3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.10 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.85 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.
DOI: 10.17188/1280157
title: Materials Data on CsGeBr3 by Materials Project

description: CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1280158
title: Materials Data on CsLi(H2N)2 by Materials Project

description: CsLi(NH2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H1+ atoms. All Cs–H bond lengths are 3.40 Å. Li1+ is bonded to four equivalent N3- atoms to form distorted edge-sharing LiN4 trigonal pyramids. All Li–N bond lengths are 2.13 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom.
DOI: 10.17188/1280159
title: Materials Data on NaV2O4 by Materials Project

description: NaV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.99–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three V+3.50+ atoms.
DOI: 10.17188/1280160
title: Materials Data on Gd2Mo2O7 by Materials Project

description: Gd2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.53 Å) Gd–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mo–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1280161
title: Materials Data on Y2V2O7 by Materials Project

description: Y2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. V4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.14 Å) and two longer (2.20 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent V4+ atoms to form a mixture of corner and edge-sharing OY2V2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent V4+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra.
DOI: 10.17188/1280162
title: Materials Data on Lu2V2O7 by Materials Project

description: Lu2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.19 Å. V4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.15 Å) and two longer (2.17 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent V4+ atoms to form a mixture of corner and edge-sharing OLu2V2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent V4+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra.
DOI: 10.17188/1280163
title: Materials Data on Y2V2O7 by Materials Project

description: Y2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.20 Å) and six longer (2.48 Å) Y–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra.
DOI: 10.17188/1280164
title: Materials Data on BaBi2(MoO4)4 by Materials Project

description: BaBi2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom.
DOI: 10.17188/1280165
title: Materials Data on PHSF2 by Materials Project

description: PHSF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 25758-61-6 molecules. P5+ is bonded in a 4-coordinate geometry to one H1-, one S2-, and two F1- atoms. The P–H bond length is 1.41 Å. The P–S bond length is 1.89 Å. Both P–F bond lengths are 1.58 Å. H1- is bonded in a single-bond geometry to one P5+ atom. S2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1280166
title: Materials Data on Ba2YRuO6 by Materials Project

description: Ba2YRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.99 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.24 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ru5+ atom.
DOI: 10.17188/1280167
title: Materials Data on Zr2HBr2 by Materials Project

description: Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.
DOI: 10.17188/1280168
title: Materials Data on KCu2P2H3(O4F)2 by Materials Project

description: KCu2P2H3(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with four equivalent PO3F tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent PO3F tetrahedra. There are two shorter (2.73 Å) and four longer (2.82 Å) K–O bond lengths. Both K–F bond lengths are 2.90 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1280169
title: Materials Data on TbH2Br by Materials Project

description: TbH2Br crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TbH2Br sheets oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 10-coordinate geometry to seven H1- and three equivalent Br1- atoms. There are a spread of Tb–H bond distances ranging from 2.19–2.40 Å. All Tb–Br bond lengths are 2.92 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing HTb4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1280170
title: Materials Data on HOF by Materials Project

description: HOF is gamma plutonium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hypofluorous acid molecules. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a distorted water-like geometry to one H and one F atom. The O–F bond length is 1.46 Å. F is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1280171
title: Materials Data on KCu2H2(SeO5)2 by Materials Project

description: KCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.83 Å) K–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (2.18 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1280172
title: Materials Data on KHO by Materials Project

description: KHO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are a spread of K–H bond distances ranging from 2.69–3.04 Å. There are a spread of K–O bond distances ranging from 2.67–2.94 Å. H1+ is bonded in a single-bond geometry to four equivalent K1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to five equivalent K1+ and one H1+ atom.
DOI: 10.17188/1280173
title: Materials Data on K3H5Pt by Materials Project

description: K3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both K–H bond lengths are 2.89 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of K–H bond distances ranging from 2.72–2.87 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.66 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second H+0.20- site, H+0.20- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pt2- atom.
DOI: 10.17188/1280174
title: Materials Data on CaC2 by Materials Project

description: CaC2 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 6-coordinate geometry to seven C1- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven C1- atoms. There are a spread of Ca–C bond distances ranging from 2.54–2.84 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a 4-coordinate geometry to three Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. In the second C1- site, C1- is bonded in a 4-coordinate geometry to three Ca2+ and one C1- atom. In the third C1- site, C1- is bonded in a 5-coordinate geometry to four Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. In the fourth C1- site, C1- is bonded in a 5-coordinate geometry to four Ca2+ and one C1- atom.
DOI: 10.17188/1280175
title: Materials Data on Dy2V2O7 by Materials Project

description: Dy2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent DyO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.19 Å) and six longer (2.47 Å) Dy–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1280176
title: Materials Data on SF6 by Materials Project

description: SF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three sulfur hexafluoride molecules. S6+ is bonded in an octahedral geometry to six F1- atoms. All S–F bond lengths are 1.59 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1280177
title: Materials Data on RbP(HO2)2 by Materials Project

description: RbH2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Rb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1280214
title: Materials Data on BaH5ClO3 by Materials Project

description: BaH5O3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Cl sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are one shorter (3.19 Å) and four longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.