cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285294
title: Materials Data on BaPHO4 by Materials Project

description: BaHPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. 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 (1.52 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 (1.05 Å) and one longer (1.44 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom.
DOI: 10.17188/1285296
title: Materials Data on Ca2B5H2ClO10 by Materials Project

description: Ca2B5H2O10Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. The Ca–Cl bond length is 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.82 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ca–Cl bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 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 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms.
DOI: 10.17188/1285300
title: Materials Data on LiB(HO2)2 by Materials Project

description: LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.
DOI: 10.17188/1285301
title: Materials Data on Ba5Re3O16 by Materials Project

description: Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.
DOI: 10.17188/1285302
title: Materials Data on RbCoH24(C7N4)2 by Materials Project

description: RbCo(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one RbCo(CN)6 framework. In the RbCo(CN)6 framework, Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (3.14 Å) and four longer (3.30 Å) Rb–N bond lengths. Co1+ is bonded in an octahedral geometry to six C+0.14- atoms. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–C bond length. There are five inequivalent C+0.14- sites. In the first C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–Co bond length is 1.89 Å. The C–N bond length is 1.17 Å. In the third C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+0.14- site, C+0.14- is bonded in a linear geometry to one Co1+ and one N3- atom. The C–Co bond length is 1.89 Å. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. The N–Rb bond length is 3.30 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rb1+ and one C+0.14- atom. The N–Rb bond length is 3.30 Å. The N–C bond length is 1.17 Å.
DOI: 10.17188/1285303
title: Materials Data on Ce3Zn22 by Materials Project

description: Ce3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with fifteen ZnCe2Zn10 cuboctahedra, edges with four ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å. In the second Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCe3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with nineteen ZnCe2Zn10 cuboctahedra, edges with two equivalent ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with eighteen ZnCe2Zn10 cuboctahedra, edges with eight ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and nine Zn atoms. Both Zn–Zn bond lengths are 2.80 Å.
DOI: 10.17188/1285304
title: Materials Data on KMnH24(C7N4)2 by Materials Project

description: KMn(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one KMn(CN)6 framework. In the KMn(CN)6 framework, K1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (3.05 Å) and four longer (3.22 Å) K–N bond lengths. Mn2+ is bonded in an octahedral geometry to six C+0.21- atoms. There is two shorter (1.98 Å) and four longer (2.00 Å) Mn–C bond length. There are five inequivalent C+0.21- sites. In the first C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–Mn bond length is 2.00 Å. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–K bond length is 3.22 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–C bond length is 1.18 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–K bond length is 3.22 Å.
DOI: 10.17188/1285305
title: Materials Data on LaH13C3S3O11 by Materials Project

description: LaH4S3O11(CH3)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and one LaH4S3O11 ribbon oriented in the (1, 0, 0) direction. In the LaH4S3O11 ribbon, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.93 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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. 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 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent La3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms.
DOI: 10.17188/1285306
title: Materials Data on Na2PH5O6 by Materials Project

description: Na2HPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.52 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are five 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 (1.67 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1285307
title: Materials Data on KYH4C4O9 by Materials Project

description: KYC4H4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ 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 (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ 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 (1.27 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ 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. In the fourth C+2.50+ site, C+2.50+ 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 (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.
DOI: 10.17188/1285308
title: Materials Data on ZnH8(CO2)4 by Materials Project

description: ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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. 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 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 trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.
DOI: 10.17188/1285309
title: Materials Data on CuH11C4(NO5)2 by Materials Project

description: Cu(C2O4)2CuH4(C2O5)2(NH4)4H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one copper;oxalic acid molecule, two water molecules, and one CuH4(C2O5)2 cluster. In the CuH4(C2O5)2 cluster, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu1+ and two H1+ atoms.