cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719505
title: Materials Data on Y2Pt2S7 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: 10.17188/1719506
title: Materials Data on HfIr by Materials Project

description: HfIr is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.85 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1719507
title: Materials Data on HgH3CN3 by Materials Project

description: HgCN3H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgCN3H3 clusters. Hg2+ is bonded in a linear geometry to one C4+ and one N3- atom. The Hg–C bond length is 2.09 Å. The Hg–N bond length is 2.14 Å. C4+ is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N3- atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1719508
title: Materials Data on Li2La3Ni2Sn7 by Materials Project

description: Li2La3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded to two equivalent La, two equivalent Ni, and three Sn atoms to form distorted LiLa2Ni2Sn3 hexagonal pyramids that share corners with two equivalent LiLa2Ni2Sn3 hexagonal pyramids, corners with two equivalent LaLi2Sn4 octahedra, edges with two equivalent LiLa2Ni2Sn3 hexagonal pyramids, and an edgeedge with one LaLi2Sn4 octahedra. The corner-sharing octahedral tilt angles are 19°. Both Li–La bond lengths are 2.61 Å. Both Li–Ni bond lengths are 2.62 Å. All Li–Sn bond lengths are 2.58 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Sn atoms. Both La–Ni bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.30–3.62 Å. In the second La site, La is bonded to two equivalent Li and four Sn atoms to form distorted LaLi2Sn4 octahedra that share corners with two equivalent LiLa2Ni2Sn3 hexagonal pyramids, corners with two equivalent LaLi2Sn4 octahedra, an edgeedge with one LiLa2Ni2Sn3 hexagonal pyramid, and edges with two equivalent LaLi2Sn4 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (3.39 Å) and two longer (3.44 Å) La–Sn bond lengths. Ni is bonded in a 2-coordinate geometry to two equivalent Li, one La, and five Sn atoms. There are three shorter (2.58 Å) and two longer (2.85 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a distorted bent 120 degrees geometry to two equivalent Li, two equivalent La, and one Ni atom. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, two equivalent La, and two equivalent Ni atoms.
DOI: 10.17188/1719509
title: Materials Data on La2Fe2O5 by Materials Project

description: La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.21–3.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1719510
title: Materials Data on Ti4FeNi by Materials Project

description: Ti4FeNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Ti, three equivalent Fe, and three equivalent Ni atoms. All Ti–Ti bond lengths are 2.93 Å. All Ti–Fe bond lengths are 2.48 Å. All Ti–Ni bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.98 Å. Both Ti–Fe bond lengths are 2.85 Å. Both Ti–Ni bond lengths are 2.54 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to ten Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.94 Å. Both Ti–Fe bond lengths are 2.59 Å. Both Ti–Ni bond lengths are 2.91 Å. Fe is bonded in a 12-coordinate geometry to nine Ti atoms. Ni is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1719511
title: Materials Data on TiMn3Cr2(PO4)6 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: 10.17188/1719512
title: Materials Data on TiCo(PO4)2 by Materials Project

description: TiCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.91 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.07 Å) Ti–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.14 Å) and three longer (2.23 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.22 Å) Co–O bond lengths. 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 CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1719513
title: Materials Data on Cr5Te6 by Materials Project

description: Cr5Te6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.73–2.93 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.74–2.87 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Te bond distances ranging from 2.74–2.91 Å. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.82–2.86 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.79–2.89 Å. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.83 Å) and two longer (2.90 Å) Cr–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+2.40+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.40+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the sixth Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids.
DOI: 10.17188/1719514
title: Materials Data on VO2 by Materials Project

description: VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.
DOI: 10.17188/1719515
title: Materials Data on SmSbPt by Materials Project

description: SmPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to six equivalent Pt2- and four equivalent Sb1- atoms. All Sm–Pt bond lengths are 3.40 Å. All Sm–Sb bond lengths are 2.94 Å. Pt2- is bonded in a 10-coordinate geometry to six equivalent Sm3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.94 Å. Sb1- is bonded in a body-centered cubic geometry to four equivalent Sm3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1719516
title: Materials Data on CsI by Materials Project

description: CsI is alpha Niobium phosphide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four CsI sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. There are two shorter (3.81 Å) and two longer (3.82 Å) Cs–I bond lengths. I1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.
DOI: 10.17188/1719517
title: Materials Data on FeOF 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: 10.17188/1719518
title: Materials Data on Ta3Os by Materials Project

description: Ta3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Os atoms to form a mixture of distorted edge, face, and corner-sharing TaTa4Os4 tetrahedra. All Ta–Ta bond lengths are 2.80 Å. All Ta–Os bond lengths are 2.80 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Os atoms. All Ta–Os bond lengths are 3.24 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.
DOI: 10.17188/1719519
title: Materials Data on CaZnPb by Materials Project

description: CaZnPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to three equivalent Zn and six equivalent Pb atoms. All Ca–Zn bond lengths are 3.13 Å. There are three shorter (3.24 Å) and three longer (3.53 Å) Ca–Pb bond lengths. Zn is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Pb atoms. There are three shorter (2.87 Å) and one longer (3.12 Å) Zn–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Zn atoms.
DOI: 10.17188/1719520
title: Materials Data on NaP2H5CO6 by Materials Project

description: NaCP2H5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 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 (1.10 Å) and one longer (1.37 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1719521
title: Materials Data on Cr(SO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1719525
title: Materials Data on Ce3TiAlS7 by Materials Project

description: Ce3TiAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.00 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.00 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.02 Å. Ti2+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Ti–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.24–2.27 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. In the third S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Ce3+ and one Al3+ atom to form distorted corner-sharing SCe3Al tetrahedra.
DOI: 10.17188/1719526
title: Materials Data on ZnH8C4(NO2)3 by Materials Project

description: ZnH3(CO2)3CN3H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four guanidinium molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C+2.75+ site, C+2.75+ 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 third C+2.75+ site, C+2.75+ 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. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+2.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.75+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.75+ atom.