cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285112
title: Materials Data on Ca4(H4Rh)3 by Materials Project

description: Ca4(RhH4)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca is bonded to twelve H atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with six equivalent RhH6 octahedra. All Ca–H bond lengths are 2.58 Å. Rh is bonded to six H atoms to form RhH6 octahedra that share corners with four equivalent RhH6 octahedra and faces with eight equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.71 Å) and four longer (1.82 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ca and one Rh atom to form HCa4Rh square pyramids that share corners with eight equivalent HCa4Rh2 octahedra, corners with thirteen equivalent HCa4Rh square pyramids, edges with four equivalent HCa4Rh2 octahedra, edges with four equivalent HCa4Rh square pyramids, and faces with four equivalent HCa4Rh2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second H site, H is bonded to four equivalent Ca and two equivalent Rh atoms to form HCa4Rh2 octahedra that share corners with fourteen equivalent HCa4Rh2 octahedra, corners with eight equivalent HCa4Rh square pyramids, edges with four equivalent HCa4Rh square pyramids, faces with four equivalent HCa4Rh2 octahedra, and faces with four equivalent HCa4Rh square pyramids. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1285113
title: Materials Data on K3HPdS2(ClO3)2 by Materials Project

description: K3PdHS2(O3Cl)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing KCl4O2 pentagonal pyramids. Both K–O bond lengths are 2.77 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) K–Cl bond lengths. Pd2+ is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. Both Pd–Cl bond lengths are 2.42 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Pd2+ atom.
DOI: 10.17188/1285115
title: Materials Data on Cs2CaH4 by Materials Project

description: Cs2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.27 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing HCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1285116
title: Materials Data on H2S by Materials Project

description: H2S is alpha Samarium-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.
DOI: 10.17188/1285122
title: Materials Data on Be(HO)2 by Materials Project

description: Be(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Be2+ and one H1+ atom.
DOI: 10.17188/1285123
title: Materials Data on PHN2 by Materials Project

description: PN2H crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.68 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1285124
title: Materials Data on RbH2N by Materials Project

description: RbNH2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one RbNH2 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 1-coordinate geometry to three equivalent N3- and four equivalent H1+ atoms. There are one shorter (2.93 Å) and two longer (3.06 Å) Rb–N bond lengths. There are two shorter (2.87 Å) and two longer (2.97 Å) Rb–H bond lengths. N3- is bonded in a distorted water-like geometry to three equivalent Rb1+ 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 Rb1+ and one N3- atom.
DOI: 10.17188/1285125
title: Materials Data on Zn(HO)2 by Materials Project

description: Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 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 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom.
DOI: 10.17188/1285126
title: Materials Data on BaCu2P2H2O9 by Materials Project

description: BaCu2(PO4)2(H2O) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.29 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 two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1285127
title: Materials Data on MgH6(NCl)2 by Materials Project

description: Mg(NH3)2Cl2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.17 Å. There are two shorter (2.57 Å) and two longer (2.60 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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. Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1285128
title: Materials Data on MgH6(BrN)2 by Materials Project

description: MgH6(NBr)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH6(NBr)2 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded to two N3- and four equivalent Br1- atoms to form edge-sharing MgBr4N2 octahedra. Both Mg–N bond lengths are 2.16 Å. There are two shorter (2.76 Å) and two longer (2.78 Å) Mg–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. All N–H bond lengths are 1.03 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. Br1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1285129
title: Materials Data on ZrH by Materials Project

description: ZrH crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Zr–H bond lengths are 2.05 Å. H is bonded to four equivalent Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra.
DOI: 10.17188/1285130
title: Materials Data on Mg3In by Materials Project

description: Mg3In is Uranium Silicide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four In atoms to form distorted MgMg8In4 cuboctahedra that share corners with two equivalent InMg12 cuboctahedra, corners with thirteen MgMg8In4 cuboctahedra, edges with seven InMg12 cuboctahedra, edges with fourteen MgMg8In4 cuboctahedra, faces with four InMg12 cuboctahedra, and faces with fifteen MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. There are a spread of Mg–In bond distances ranging from 3.15–3.21 Å. In the second Mg site, Mg is bonded to eight Mg and four In atoms to form distorted MgMg8In4 cuboctahedra that share corners with two equivalent InMg12 cuboctahedra, corners with thirteen MgMg8In4 cuboctahedra, edges with seven InMg12 cuboctahedra, edges with fourteen MgMg8In4 cuboctahedra, faces with four InMg12 cuboctahedra, and faces with fifteen MgMg8In4 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.15–3.22 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent MgMg8In4 cuboctahedra, corners with nine InMg12 cuboctahedra, edges with twenty-one MgMg8In4 cuboctahedra, faces with seven InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. In the second In site, In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent MgMg8In4 cuboctahedra, corners with nine InMg12 cuboctahedra, edges with twenty-one MgMg8In4 cuboctahedra, faces with seven InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra.
DOI: 10.17188/1285131
title: Materials Data on CsLi2(HO)3 by Materials Project

description: CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to six H1+ and one O2- atom. There are a spread of Cs–H bond distances ranging from 2.90–3.03 Å. The Cs–O bond length is 3.01 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and 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 Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Li1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1285132
title: Materials Data on B(HO)3 (SG:2) 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: 10.17188/1285133
title: Materials Data on Ta by Materials Project

description: Ta crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are four shorter (2.80 Å) and four longer (2.83 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.93–3.02 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.72–2.99 Å. In the fourth Ta site, Ta is bonded in a 10-coordinate geometry to ten Ta atoms. There are one shorter (2.69 Å) and four longer (3.06 Å) Ta–Ta bond lengths.
DOI: 10.17188/1285134
title: Materials Data on YCuO2 by Materials Project

description: CuYO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.30 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. O2- is bonded to three equivalent Y3+ and one Cu1+ atom to form a mixture of corner and edge-sharing OY3Cu tetrahedra.
DOI: 10.17188/1285137
title: Materials Data on MgH2(SeO3)2 by Materials Project

description: MgH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1285138
title: Materials Data on H5C2NO by Materials Project

description: CH3CONH2 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of eighteen formamide molecules and eighteen methane molecules.
DOI: 10.17188/1285139
title: Materials Data on SiH12C2(NF)6 by Materials Project

description: (CN3H6)2SiF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four guanidinium molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. All Si–F bond lengths are 1.72 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1285141
title: Materials Data on CdH8C2S2(BrN2)2 by Materials Project

description: CdC2H8S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CdC2H8S2(N2Br)2 clusters. Cd2+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Cd–S bond lengths are 2.58 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–Br bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are two 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. 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. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1285142
title: Materials Data on LiAsH2OF6 by Materials Project

description: LiAsH2OF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. Both Li–O bond lengths are 2.17 Å. All Li–F bond lengths are 2.07 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. 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 water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one As5+ atom.
DOI: 10.17188/1285143
title: Materials Data on CdH2SeO4 by Materials Project

description: CdH2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CdH2SeO4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–O bond distances ranging from 2.30–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.