cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319435
title: Materials Data on Zn(CuN)2 by Materials Project

description: Zn(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CuN)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.10 Å. N3- is bonded in a see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319436
title: Materials Data on Mg2TaSbO6 by Materials Project

description: Mg2TaSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ta–O bond distances ranging from 1.97–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sb–O bond distances ranging from 2.22–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids.
DOI: 10.17188/1319437
title: Materials Data on Ca2NiN2 by Materials Project

description: Ca2NiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.68 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.93 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.91 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NCa5Ni octahedra. The corner-sharing octahedra tilt angles range from 2–38°. In the second N3- site, N3- is bonded to five Ca2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NCa5Ni octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the third N3- site, N3- is bonded to four Ca2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–38°. In the fourth N3- site, N3- is bonded to four Ca2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–39°.
DOI: 10.17188/1319438
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.06–2.15 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms.
DOI: 10.17188/1319439
title: Materials Data on Zn(WN)2 by Materials Project

description: Zn(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(WN)2 sheet oriented in the (0, 0, 1) direction. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.93 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.07 Å. N3- is bonded to two equivalent W2+ and two equivalent Zn2+ atoms to form corner-sharing NZn2W2 tetrahedra.
DOI: 10.17188/1319440
title: Materials Data on YTiF5 by Materials Project

description: YTiF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.10–2.22 Å. Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.02 Å) and four longer (2.44 Å) Ti–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. The F–Y bond length is 2.22 Å. Both F–Ti bond lengths are 2.44 Å.
DOI: 10.17188/1319441
title: Materials Data on CuN (SG:221) 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: 10.17188/1319442
title: Materials Data on Mg2SnN2 by Materials Project

description: Mg2SnN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share corners with two equivalent MgN5 square pyramids, corners with two MgN4 trigonal pyramids, edges with three equivalent MgN5 square pyramids, and edges with four MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.13–2.73 Å. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share corners with two equivalent MgN5 square pyramids, corners with two MgN4 trigonal pyramids, edges with three equivalent MgN5 square pyramids, and edges with four MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.14–2.72 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two MgN5 square pyramids, corners with two equivalent MgN4 trigonal pyramids, edges with four MgN5 square pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two MgN5 square pyramids, corners with two equivalent MgN4 trigonal pyramids, edges with four MgN5 square pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.21 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Sn–N bond distances ranging from 2.19–2.35 Å. In the second Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Sn–N bond distances ranging from 2.19–2.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing NMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second N3- site, N3- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing NMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–17°. In the third N3- site, N3- is bonded to four Mg2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing NMg4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. In the fourth N3- site, N3- is bonded to four Mg2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing NMg4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 10–27°.
DOI: 10.17188/1319443
title: Materials Data on Zn2CuN2 by Materials Project

description: CuZn2N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.89–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.98–2.40 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu2+ and four Zn2+ atoms to form a mixture of distorted edge and corner-sharing NZn4Cu trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Cu2 trigonal bipyramids.
DOI: 10.17188/1319444
title: Materials Data on Zn2SnN2 by Materials Project

description: Zn2SnN2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2SnN2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.63 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (1.99 Å) and one longer (2.02 Å) Zn–N bond lengths. Sn2+ is bonded in an L-shaped geometry to two N3- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Zn2+ and one Sn2+ atom. In the second N3- site, N3- is bonded to three Zn2+ and one Sn2+ atom to form corner-sharing NZn3Sn tetrahedra.
DOI: 10.17188/1319445
title: Materials Data on SbN by Materials Project

description: SbN is Hittorf-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SbN sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Sb–N bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms.
DOI: 10.17188/1319446
title: Materials Data on MgCuO2 by Materials Project

description: CuOMgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.09 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu2+ atoms to form distorted OMgCu3 tetrahedra that share corners with two equivalent OMgCu3 tetrahedra, corners with four equivalent OMg3Cu2 trigonal bipyramids, and an edgeedge with one OMg3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 trigonal bipyramids that share corners with four equivalent OMgCu3 tetrahedra, an edgeedge with one OMgCu3 tetrahedra, and edges with two equivalent OMg3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1319447
title: Materials Data on BiO2 by Materials Project

description: BiO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.24–2.29 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.
DOI: 10.17188/1319448
title: Materials Data on Zn2CrN2 by Materials Project

description: CrZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.74–1.87 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.73–1.88 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.00–2.80 Å. In the second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 2.00–2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.07–2.44 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.07–2.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Cr2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Cr2+ and five Zn2+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to two Cr2+ and three Zn2+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to two Cr2+ and three Zn2+ atoms.
DOI: 10.17188/1319450
title: Materials Data on Zn(MoO2)4 by Materials Project

description: Zn(MoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the third Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the fourth Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. Zn2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+3.50+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Mo+3.50+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms.