cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286218
title: Materials Data on NaAl(H2N)4 by Materials Project

description: NaAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four hydrogen molecules, and one NaAl(NH)3 framework. In the NaAl(NH)3 framework, Na1+ is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–N bond lengths. The Na–H bond length is 2.16 Å. Al3+ is bonded in a distorted T-shaped geometry to two equivalent N3- and one H1+ atom. There are one shorter (2.04 Å) and one longer (2.06 Å) Al–N bond lengths. The Al–H bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+, one N3-, and one H1+ atom. The N–N bond length is 1.23 Å. The N–H bond length is 1.81 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one N3-, and one H1+ atom. The N–H bond length is 1.11 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N3- atoms. 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 water-like geometry to one Na1+ and one Al3+ atom.
DOI: 10.17188/1286220
title: Materials Data on Al2FeO4 (SG:12) 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: 10.17188/1286222
title: Materials Data on ScNiGe by Materials Project

description: ScNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–3.04 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–3.04 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ni atoms.
DOI: 10.17188/1286223
title: Materials Data on ZnH16C4S4(N5O3)2 by Materials Project

description: ZnC4H12(N2S)4(H2)2(NO3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight dihydrogen molecules, eight nitric acid molecules, and four ZnC4H12(N2S)4 clusters. In each ZnC4H12(N2S)4 cluster, Zn2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+1.40- and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- 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 third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one N+1.40- atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1286225
title: Materials Data on BH5CSN2 by Materials Project

description: BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1286226
title: Materials Data on KPH3O3F by Materials Project

description: KPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. There are one shorter (2.68 Å) and one longer (2.78 Å) K–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ 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 third H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.34 Å. The H–F bond length is 1.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.33+ atom.
DOI: 10.17188/1286227
title: Materials Data on LiBeH4NF4 by Materials Project

description: LiBeF4NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four ammonium molecules and one LiBeF4 sheet oriented in the (1, 0, 0) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent BeF4 tetrahedra and an edgeedge with one BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.92 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom.
DOI: 10.17188/1286228
title: Materials Data on BH5(NF2)2 by Materials Project

description: BF4NH3NH2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonia molecules, and eight BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1286229
title: Materials Data on ZnH8(O2F)2 by Materials Project

description: ZnH8(O2F)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to four O2- and two F1- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Zn–F bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 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 0.99 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.71 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zn2+ and one H1+ atom.
DOI: 10.17188/1286230
title: Materials Data on Na2AlSi3HO9 by Materials Project

description: Na2AlSi3HO9 crystallizes in the triclinic P-1 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 2.39–2.78 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1286231
title: Materials Data on H6S2N2O3 by Materials Project

description: (NH3)2S2O3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two ammonia molecules, six ammonium molecules, and four thiosulfuric acid molecules.
DOI: 10.17188/1286232
title: Materials Data on KB5(H2O3)4 by Materials Project

description: KB5H8O12 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two KB5H8O12 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.03 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. 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 (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 0.99 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms.
DOI: 10.17188/1286233
title: Materials Data on PH6(NO)2 by Materials Project

description: NH4NP(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminophosphonous acid molecules and four ammonium molecules.
DOI: 10.17188/1286234
title: Materials Data on H9OsN7Cl2 by Materials Project

description: OsN7H9Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four OsN7H9 clusters. In each OsN7H9 cluster, Os6+ is bonded in an octahedral geometry to six N+1.86- atoms. There are a spread of Os–N bond distances ranging from 1.80–2.16 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to one Os6+ and one N+1.86- atom. The N–N bond length is 1.12 Å. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the sixth N+1.86- site, N+1.86- is bonded in a single-bond geometry to one Os6+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom.
DOI: 10.17188/1286235
title: Materials Data on TeH5O6 by Materials Project

description: H5TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H5TeO6 sheets oriented in the (0, 1, 0) direction. there are five 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 1.00 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. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom.
DOI: 10.17188/1286236
title: Materials Data on ZnH6C2(NO)4 by Materials Project

description: ZnC2H6(NO)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one ZnC2H6(NO)4 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in a distorted trigonal bipyramidal geometry to two N2- and three O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Zn–N bond lengths. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.26 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 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- atom. 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 single-bond geometry to one N2- atom. 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 O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom.