cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199637
title: Materials Data on Pr4As3 by Materials Project

description: Pr4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent As atoms. There are three shorter (3.00 Å) and three longer (3.33 Å) Pr–As bond lengths. As is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.
DOI: 10.17188/1199638
title: Materials Data on TeSeS(NCl)2 by Materials Project

description: TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56 Å. Te4+ is bonded to one N1+, one Se2-, and three Cl1- atoms to form distorted corner-sharing TeSeNCl3 square pyramids. The Te–Se bond length is 2.61 Å. There are a spread of Te–Cl bond distances ranging from 2.45–2.90 Å. Se2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1199639
title: Materials Data on Na4Al3Ge3IO12 by Materials Project

description: Na4Al3Ge3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one I1- atom to form distorted NaIO3 tetrahedra that share corners with three equivalent NaIO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Na–O bond lengths are 2.35 Å. The Na–I bond length is 3.10 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1199640
title: Materials Data on Hg6S4IBr2Cl by Materials Project

description: Hg6S4IBr2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.43 Å) and one longer (3.64 Å) Hg–I bond lengths. There are one shorter (3.15 Å) and one longer (3.35 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.50 Å. There are one shorter (3.27 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Hg–I bond lengths. There are one shorter (3.16 Å) and one longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2-, two equivalent Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.48 Å. There are one shorter (3.20 Å) and one longer (3.64 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. I1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. Cl1- is bonded in a water-like geometry to two Hg2+ atoms.
DOI: 10.17188/1199641
title: Materials Data on Na3MgC2ClO6 by Materials Project

description: Na3Mg(CO3)2Cl crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.47 Å) Na–O bond lengths. Both Na–Cl bond lengths are 2.88 Å. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mg2+, and one C4+ atom. Cl1- is bonded to six equivalent Na1+ atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 59°.
DOI: 10.17188/1199642
title: Materials Data on Na4Al3Si3IO12 by Materials Project

description: Na4Al3Si3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- and one I1- atom. There are three shorter (2.38 Å) and three longer (3.01 Å) Na–O bond lengths. The Na–I bond length is 3.15 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1199643
title: Materials Data on Na4Ga3Si3ClO12 by Materials Project

description: Na4Ga3Si3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.34 Å. The Na–Cl bond length is 2.72 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1199644
title: Materials Data on Na6S2ClO8F by Materials Project

description: Na6(SO4)2FCl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2-, one Cl1-, and one F1- atom. All Na–O bond lengths are 2.46 Å. The Na–Cl bond length is 2.82 Å. The Na–F bond length is 2.27 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent FNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six equivalent Na1+ atoms to form FNa6 octahedra that share corners with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199645
title: Materials Data on Na4Ga3Si3BrO12 by Materials Project

description: Na4Ga3Si3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one Br1- atom to form NaBrO3 tetrahedra that share corners with three equivalent NaBrO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.33 Å. The Na–Br bond length is 2.85 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent NaBrO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaBrO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1199647
title: Materials Data on LiB(HO)4 by Materials Project

description: LiB(OH)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one H1+ atom.
DOI: 10.17188/1199648
title: Materials Data on AsH8CN3O4 by Materials Project

description: CN3H6H2AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four guanidinium molecules and one H2AsO4 sheet oriented in the (1, 0, 0) direction. In the H2AsO4 sheet, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.77 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 (1.63 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 (1.56 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1199649
title: Materials Data on RbP(HO2)2 by Materials Project

description: RbH2PO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1199650
title: Materials Data on H9C4NO4 by Materials Project

description: (CH3)2NH2HC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.50+ and one H1+ atom.
DOI: 10.17188/1199651
title: Materials Data on LaC2 by Materials Project

description: LaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.64 Å) and eight longer (2.86 Å) La–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent La2+ and one C1- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1199652
title: Materials Data on LaNi5H7 by Materials Project

description: LaNi5H7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La2+ is bonded to twelve H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with six equivalent NiH4 tetrahedra, edges with nine NiH4 tetrahedra, and faces with two equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.55–2.69 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four H1- atoms to form NiH4 tetrahedra that share corners with two equivalent LaH12 cuboctahedra, corners with six NiH4 tetrahedra, and edges with two equivalent LaH12 cuboctahedra. There are a spread of Ni–H bond distances ranging from 1.62–1.66 Å. In the second Ni1+ site, Ni1+ is bonded to four H1- atoms to form NiH4 tetrahedra that share corners with six equivalent NiH4 tetrahedra and edges with three equivalent LaH12 cuboctahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Ni–H bond length. In the third Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three equivalent H1- atoms. All Ni–H bond lengths are 1.63 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Ni1+ atoms. In the second H1- site, H1- is bonded in a tetrahedral geometry to four Ni1+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent La2+ and two equivalent Ni1+ atoms.
DOI: 10.17188/1199653
title: Materials Data on PH6NO4 by Materials Project

description: NH4H2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, 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 bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1199654
title: Materials Data on NaH4BrO2 by Materials Project

description: NaH4O2Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Br sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Na–Br bond lengths. 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1199655
title: Materials Data on H4BrN by Materials Project

description: NH4Br is Iron carbide-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydrobromic acid molecules.
DOI: 10.17188/1199657
title: Materials Data on H(CO)2 by Materials Project

description: H(CO)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 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+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.
DOI: 10.17188/1199658
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six 1,3,5-trioxane molecules. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to two equivalent C2+ atoms.
DOI: 10.17188/1199659
title: Materials Data on NaHCO2 by Materials Project

description: HCOONa is Ullmanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1199660
title: Materials Data on CaH2(CO2)2 by Materials Project

description: CaH2(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C2+ atom.
DOI: 10.17188/1199661
title: Materials Data on CaCuH4(CO2)4 by Materials Project

description: CaCu(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.64 Å. There are two inequivalent C2+ sites. In the first C2+ site, 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom.