cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707648
title: Materials Data on Yb2MgSe4 by Materials Project

description: MgYb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.52–2.63 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the second Yb3+ site, Yb3+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with two equivalent YbSe6 octahedra, corners with six equivalent YbSe7 pentagonal bipyramids, and edges with four equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–Se bond distances ranging from 2.91–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to one Mg2+ and three Yb3+ atoms to form distorted SeYb3Mg trigonal pyramids that share corners with three equivalent SeYb4Mg trigonal bipyramids, corners with two equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb4Mg trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four Yb3+ atoms to form distorted SeYb4Mg trigonal bipyramids that share corners with four equivalent SeYb4Mg trigonal bipyramids, corners with three equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb3Mg trigonal pyramids.
DOI: 10.17188/1707649
title: Materials Data on La9Mn10O30 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: 10.17188/1707650
title: Materials Data on FeSb2 by Materials Project

description: FeSb2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe3+ is bonded in a 8-coordinate geometry to eight equivalent Sb+1.50- atoms. All Fe–Sb bond lengths are 2.82 Å. Sb+1.50- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.
DOI: 10.17188/1707651
title: Materials Data on HfCrP by Materials Project

description: HfCrP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.75 Å. Cr is bonded in a 4-coordinate geometry to four equivalent P atoms. There are three shorter (2.41 Å) and one longer (2.48 Å) Cr–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Cr atoms.
DOI: 10.17188/1707652
title: Materials Data on Ca6Si6O19 by Materials Project

description: Ca6Si6O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the eighth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.
DOI: 10.17188/1707653
title: Materials Data on Fe9O10 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: 10.17188/1707654
title: Materials Data on Y2TcPb by Materials Project

description: Y2TcPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TcPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tc and one Pb atom. The Y–Tc bond length is 2.40 Å. The Y–Pb bond length is 2.97 Å. Tc is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1707655
title: Materials Data on Sn3Ir2Se3 by Materials Project

description: Ir2Sn3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Sn and three equivalent Se atoms to form IrSn3Se3 octahedra that share corners with six equivalent IrSn3Se3 octahedra, corners with six equivalent SnIr2Se2 tetrahedra, and corners with six equivalent SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Ir–Sn bond lengths are 2.60 Å. All Ir–Se bond lengths are 2.56 Å. In the second Ir site, Ir is bonded to three Sn and three Se atoms to form IrSn3Se3 octahedra that share corners with six IrSn3Se3 octahedra, corners with six SnIr2Se2 tetrahedra, and corners with six SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ir–Sn bond distances ranging from 2.59–2.61 Å. There are a spread of Ir–Se bond distances ranging from 2.54–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.75 Å) and one longer (2.92 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded to two equivalent Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.74 Å) and one longer (2.92 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the second Se site, Se is bonded to two Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°.
DOI: 10.17188/1707656
title: Materials Data on Ca2PdPt by Materials Project

description: Ca2PtPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Pd atoms. All Ca–Pt bond lengths are 3.05 Å. All Ca–Pd bond lengths are 3.05 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1707657
title: Materials Data on Ni5(AsO6)2 by Materials Project

description: Ni5(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (1.89 Å) and two longer (2.21 Å) Ni–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.80+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni+2.80+ atoms.
DOI: 10.17188/1707658
title: Materials Data on Na3MnSiCO7 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: 10.17188/1707659
title: Materials Data on Li2Ti2V3O10 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: 10.17188/1707660
title: Materials Data on RbNd(MoO4)2 by Materials Project

description: RbNd(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.05 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.67 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1707661
title: Materials Data on Al2Si3(NiO4)3 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: 10.17188/1707662
title: Materials Data on VNiAs by Materials Project

description: VNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent As3- atoms to form distorted VAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent VAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent VAs5 trigonal bipyramids. There are a spread of V–As bond distances ranging from 2.52–2.69 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent VAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent VAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.33–2.37 Å. As3- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1707663
title: Materials Data on Tb2Sb3Pd by Materials Project

description: (TbSb)2PdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one palladium molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Tb–Sb bond length is 2.65 Å. Sb+2.67- is bonded in a single-bond geometry to one Tb3+ atom.
DOI: 10.17188/1707664
title: Materials Data on Li3Fe(PO4)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: 10.17188/1707665
title: Materials Data on AcNd3 by Materials Project

description: AcNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Nd atoms to form AcNd12 cuboctahedra that share corners with six equivalent AcNd12 cuboctahedra, corners with twelve NdAc4Nd8 cuboctahedra, edges with eighteen NdAc4Nd8 cuboctahedra, faces with eight equivalent AcNd12 cuboctahedra, and faces with twelve NdAc4Nd8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.80 Å) Ac–Nd bond lengths. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ac and eight Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.67–3.84 Å. In the second Nd site, Nd is bonded to four equivalent Ac and eight equivalent Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra. In the third Nd site, Nd is bonded to four equivalent Ac and eight equivalent Nd atoms to form NdAc4Nd8 cuboctahedra that share corners with four equivalent AcNd12 cuboctahedra, corners with fourteen NdAc4Nd8 cuboctahedra, edges with six equivalent AcNd12 cuboctahedra, edges with twelve equivalent NdAc4Nd8 cuboctahedra, faces with four equivalent AcNd12 cuboctahedra, and faces with sixteen NdAc4Nd8 cuboctahedra.
DOI: 10.17188/1707666
title: Materials Data on Ca5V3O12F 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: 10.17188/1707667
title: Materials Data on Tm2InHg by Materials Project

description: Tm2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Tm–Hg bond lengths are 3.21 Å. All Tm–In bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1707668
title: Materials Data on LaSBr by Materials Project

description: LaSBr crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent Br1- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) La–S bond lengths. There are a spread of La–Br bond distances ranging from 3.10–3.37 Å. S2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1707669
title: Materials Data on DyMnGa by Materials Project

description: DyMnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Dy–Mn bond distances ranging from 2.94–3.26 Å. There are a spread of Dy–Ga bond distances ranging from 2.94–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are four shorter (2.91 Å) and two longer (3.13 Å) Dy–Mn bond lengths. There are one shorter (3.04 Å) and four longer (3.33 Å) Dy–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Dy, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.78 Å. Both Mn–Ga bond lengths are 2.73 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two equivalent Mn, and four Ga atoms. There are two shorter (2.59 Å) and two longer (3.04 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Dy, two equivalent Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Dy, three Mn, and two equivalent Ga atoms.
DOI: 10.17188/1707670
title: Materials Data on Sm(InCu)6 by Materials Project

description: Sm(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.47 Å) and eight longer (3.58 Å) Sm–Cu bond lengths. There are a spread of Sm–In bond distances ranging from 3.14–3.23 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Sm, four Cu, and six In atoms to form a mixture of distorted corner, edge, and face-sharing CuSm2In6Cu4 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.77–2.83 Å. In the second Cu site, Cu is bonded to two equivalent Sm, four equivalent Cu, and six In atoms to form a mixture of distorted corner, edge, and face-sharing CuSm2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.79–2.88 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Sm, six Cu, and one In atom. The In–In bond length is 3.06 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Sm and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Sm and six Cu atoms.
DOI: 10.17188/1707671
title: Materials Data on ZnMoO6 by Materials Project

description: ZnMoO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one ZnMoO4 sheet oriented in the (1, 0, 0) direction. In the ZnMoO4 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the second Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms. In the fifth O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Mo and two Zn atoms.