cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286329
title: Materials Data on Ag2PHO4 by Materials Project

description: Ag2PHO4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.68 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one P5+, and one H1+ atom.
DOI: 10.17188/1286331
title: Materials Data on HNF2 by Materials Project

description: NF2H is alpha oxygen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four monofluoroamine molecules.
DOI: 10.17188/1286332
title: Materials Data on CuH4C3ClO2 by Materials Project

description: CuC2H3ClCHO2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CHO2 clusters and four CuC2H3Cl ribbons oriented in the (1, 0, 0) direction. In each CHO2 cluster, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C and one H1+ atom. In each CuC2H3Cl ribbon, Cu1+ is bonded in a 4-coordinate geometry to two C and two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Cu–C bond lengths. There are one shorter (2.24 Å) and one longer (2.27 Å) Cu–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one Cu1+ and one H1+ atom. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1286333
title: Materials Data on CuH6SO7 by Materials Project

description: CuH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.67 Å. There are six inequivalent H1+ sites. In the first 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 (1.68 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven 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 2-coordinate 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 H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1286334
title: Materials Data on K3P4H5O14 by Materials Project

description: K3P4H5O14 crystallizes in the monoclinic C2/c 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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.00 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three 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 (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one P5+, and two H1+ atoms.
DOI: 10.17188/1286335
title: Materials Data on BeH6(NF2)2 by Materials Project

description: BeH6(NF2)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF2)2 clusters. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to one Be2+ and one H1+ atom.
DOI: 10.17188/1286336
title: Materials Data on NaCa2Al2P2H5O11F4 by Materials Project

description: NaCa2Al2P2H5O11F4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.51 Å. Both Na–F bond lengths are 2.20 Å. Ca2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.64 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.39 Å. Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. There is one shorter (1.81 Å) and one longer (1.86 Å) Al–F bond length. 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 AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 0.99 Å. In the second 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 (1.66 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 (1.02 Å) and one longer (1.64 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one P5+, and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom.
DOI: 10.17188/1286337
title: Materials Data on HC5N3(OF4)2 by Materials Project

description: C5N3H(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 85573-01-9 molecules. there are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two N3- and two F1- atoms to form corner-sharing CN2F2 tetrahedra. Both C–N bond lengths are 1.44 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1286338
title: Materials Data on UAsH9O10 by Materials Project

description: UAsH7O9H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two UAsH7O9 sheets oriented in the (0, 0, 1) direction. In each UAsH7O9 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. All As–O bond lengths are 1.72 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.35 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 1.00 Å. 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 (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 seventh 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom.
DOI: 10.17188/1286339
title: Materials Data on K2SnBr6 by Materials Project

description: K2SnBr6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.74 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.51–3.74 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.74 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) K–Br bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the third Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fourth Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom.
DOI: 10.17188/1286340
title: Materials Data on KSiHO3 by Materials Project

description: KSiHO3 crystallizes in the orthorhombic Cmce 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 one H1+ and eight O2- atoms. The K–H bond length is 2.67 Å. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1286341
title: Materials Data on Th(CoSi)2 by Materials Project

description: ThCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.13 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.58 Å.
DOI: 10.17188/1286343
title: Materials Data on Cu4H10SO12 by Materials Project

description: Cu4H5O6(H2O)2HSO4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two sulfuric acid molecules; four water molecules; and one Cu4H5O6 sheet oriented in the (1, 0, 0) direction. In the Cu4H5O6 sheet, there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.