cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653815
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Rutile-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ce–Se bond distances ranging from 2.84–2.90 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ce–Se bond distances ranging from 2.85–2.89 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1653816
title: Materials Data on Co2Si(P2O7)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: 10.17188/1653817
title: Materials Data on P2PbO7 by Materials Project

description: PbP2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.53–2.61 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pb4+ atoms.
DOI: 10.17188/1653818
title: Materials Data on Li2Fe(BO3)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: 10.17188/1653819
title: Materials Data on Fe3Se by Materials Project

description: Fe3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Se atoms to form distorted FeFe8Se4 cuboctahedra that share corners with twelve equivalent FeFe8Se4 cuboctahedra, edges with eight equivalent SeFe12 cuboctahedra, edges with sixteen equivalent FeFe8Se4 cuboctahedra, faces with four equivalent SeFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Se4 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. All Fe–Se bond lengths are 2.54 Å. Se is bonded to twelve equivalent Fe atoms to form SeFe12 cuboctahedra that share corners with twelve equivalent SeFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Se4 cuboctahedra, faces with six equivalent SeFe12 cuboctahedra, and faces with twelve equivalent FeFe8Se4 cuboctahedra.
DOI: 10.17188/1653820
title: Materials Data on Li2FeF5 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: 10.17188/1653821
title: Materials Data on CaB6(HO4)3 by Materials Project

description: CaB6HO12H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and two CaB6HO12 sheets oriented in the (0, 1, 0) direction. In each CaB6HO12 sheet, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.64 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. H is bonded in a single-bond geometry to one Ca atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom.
DOI: 10.17188/1653823
title: Materials Data on MgSb by Materials Project

description: MgSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Sb2- atoms. All Mg–Sb bond lengths are 3.17 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms.
DOI: 10.17188/1653824
title: Materials Data on Gd2IrRu by Materials Project

description: Gd2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Gd–Ru bond lengths are 2.98 Å. All Gd–Ir bond lengths are 2.98 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1653825
title: Materials Data on Mg6FeSb by Materials Project

description: Mg6FeSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Fe, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Fe bond lengths. Both Mg–Sb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Sb2 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Sb2 cuboctahedra, edges with four equivalent MgMg10Sb2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent SbMg10Fe2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.04 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, two equivalent Fe, and two equivalent Sb atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.96 Å. There are one shorter (2.89 Å) and one longer (3.23 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Fe2 cuboctahedra, corners with six equivalent MgMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Fe2 cuboctahedra, edges with four equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent FeMg10Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.13 Å. Fe is bonded to ten Mg and two equivalent Sb atoms to form FeMg10Sb2 cuboctahedra that share corners with four equivalent MgMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Sb2 cuboctahedra, edges with two equivalent MgMg10Fe2 cuboctahedra, edges with four equivalent SbMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Both Fe–Sb bond lengths are 2.93 Å. Sb is bonded to ten Mg and two equivalent Fe atoms to form SbMg10Fe2 cuboctahedra that share corners with four equivalent MgMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Fe2 cuboctahedra, edges with two equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra.
DOI: 10.17188/1653826
title: Materials Data on ZrBeO3 by Materials Project

description: BeZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Zr–O bond lengths are 2.45 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Zr4+ atoms.
DOI: 10.17188/1653827
title: Materials Data on Y4NiB13 by Materials Project

description: Y4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Y3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.12 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.93 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Y3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1653828
title: Materials Data on Cs2AgBiBr6 by Materials Project

description: Cs2AgBiBr6 is alpha Rhenium trioxide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two bismuth molecules, two silver molecules, and one CsBr3 framework. In the CsBr3 framework, Cs1+ is bonded to six Br1- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–Br bond distances ranging from 3.27–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1653829
title: Materials Data on AlCo2Ni by Materials Project

description: Co2NiAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Co–Ni bond lengths are 2.45 Å. All Co–Al bond lengths are 2.45 Å. Ni is bonded in a 8-coordinate geometry to eight equivalent Co and six equivalent Al atoms. All Ni–Al bond lengths are 2.83 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ni atoms.
DOI: 10.17188/1653830
title: Materials Data on Ho3TlS6 by Materials Project

description: HoHo2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Ho2TlS4 sheet oriented in the (0, 0, 1) direction. In the Ho2TlS4 sheet, Ho3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ho–S bond lengths are 2.42 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.13 Å. S2- is bonded in a distorted linear geometry to one Ho3+ and one Tl3+ atom.
DOI: 10.17188/1653831
title: Materials Data on RbHfMg6O7 by Materials Project

description: RbMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6HfO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra and corners with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.51 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and edges with four equivalent HfO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the third Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.14 Å) and one longer (2.42 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.21 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with four equivalent HfO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.97 Å) and four longer (2.12 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Hf atom to form distorted OHfMg4 trigonal bipyramids that share corners with four equivalent OHf2Mg3 square pyramids and corners with eight OHfMg4 trigonal bipyramids. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids and edges with four equivalent OHf2Mg3 square pyramids. In the third O site, O is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth O site, O is bonded to two equivalent Rb and three Mg atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with six OHfMg4 trigonal bipyramids and edges with four equivalent ORb2Mg3 trigonal bipyramids. In the fifth O site, O is bonded to three Mg and two equivalent Hf atoms to form distorted OHf2Mg3 square pyramids that share corners with four equivalent OHf2Mg3 square pyramids, corners with two equivalent OHfMg4 trigonal bipyramids, and edges with six OMg5 square pyramids.
DOI: 10.17188/1653832
title: Materials Data on Tb2F15 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: 10.17188/1653833
title: Materials Data on Ga7Pd3 by Materials Project

description: Pd3Ga7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.62 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Pd and four equivalent Ga atoms. There are one shorter (2.65 Å) and three longer (2.91 Å) Ga–Ga bond lengths.
DOI: 10.17188/1653835
title: Materials Data on Ta2MnZnO8 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: 10.17188/1653836
title: Materials Data on Ti 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: 10.17188/1653837
title: Materials Data on CdHg4Te5 by Materials Project

description: Hg4CdTe5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with six HgTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four HgTe6 octahedra, an edgeedge with one CdTe6 octahedra, and edges with eleven HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.14 Å. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent HgTe6 octahedra, edges with two equivalent CdTe6 octahedra, and edges with ten HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.05 Å) and four longer (3.06 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Hg2+ atoms to form a mixture of edge and corner-sharing TeHg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Te2- site, Te2- is bonded to four equivalent Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653838
title: Materials Data on Zn2S2O11 by Materials Project

description: ZnO2Zn3(SO4)4(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one Zn3(SO4)4 sheet oriented in the (0, 1, 0) direction; and one zinc dihydroxide molecule. In the Zn3(SO4)4 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.81 Å) and two longer (2.59 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.64 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Zn and one O atom.