cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684502
title: Materials Data on Sm3SiS6Cl by Materials Project

description: Sm3SiS6Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. The Sm–Cl bond length is 2.90 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.74–3.16 Å. The Sm–Cl bond length is 2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.09 Å. There are one shorter (2.85 Å) and one longer (3.14 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Sm3+ atoms.
DOI: 10.17188/1684503
title: Materials Data on Li4Mn3Fe3(WO8)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: 10.17188/1684504
title: Materials Data on TiFeO3 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: 10.17188/1684505
title: Materials Data on Mn3FeP4 by Materials Project

description: Mn3FeP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. Fe3+ is bonded to six P+2.25- atoms to form distorted FeP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–P bond distances ranging from 2.24–2.35 Å. There are four inequivalent P+2.25- sites. In the first P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the second P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the third P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms. In the fourth P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1684506
title: Materials Data on Tl2Ag3(PO4)3 by Materials Project

description: Ag3Tl2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.61–2.94 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–O bond distances ranging from 2.39–2.74 Å. In the third Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with three PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.64–2.98 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six PO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TlO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Tl–O bond distances ranging from 2.19–2.37 Å. 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 equivalent AgO6 octahedra, corners with four equivalent TlO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two equivalent AgO6 octahedra, corners with four equivalent TlO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom.
DOI: 10.17188/1684507
title: Materials Data on Mn3Te2Se by Materials Project

description: Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing MnTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Mn–Te bond lengths are 2.85 Å. Both Mn–Se bond lengths are 2.84 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing MnTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.85 Å) and two longer (2.95 Å) Mn–Te bond lengths. Both Mn–Se bond lengths are 2.69 Å. Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with two equivalent SeMn6 octahedra, corners with four equivalent TeMn6 octahedra, edges with five equivalent SeMn6 octahedra, and edges with seven equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Se2- is bonded to six Mn2+ atoms to form SeMn6 octahedra that share corners with two equivalent SeMn6 octahedra, corners with four equivalent TeMn6 octahedra, edges with two equivalent SeMn6 octahedra, and edges with ten equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1684508
title: Materials Data on FeHgO2F5 by Materials Project

description: FeHgO2F5 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two FeHgO2F5 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There is four shorter (1.94 Å) and two longer (1.96 Å) Fe–F bond length. Hg is bonded to two equivalent O and four equivalent F atoms to form distorted HgO2F4 octahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Hg–O bond lengths are 2.12 Å. All Hg–F bond lengths are 2.57 Å. O is bonded in a single-bond geometry to one Hg atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the third F site, F is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1684509
title: Materials Data on TiFe4 by Materials Project

description: TiFe4 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Fe atoms to form TiTi4Fe8 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeTi4Fe8 cuboctahedra, faces with eight equivalent TiTi4Fe8 cuboctahedra, and faces with ten FeTi4Fe8 cuboctahedra. All Ti–Ti bond lengths are 2.52 Å. All Ti–Fe bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ti and eight Fe atoms to form FeTi4Fe8 cuboctahedra that share corners with twelve FeTi4Fe8 cuboctahedra, edges with eight equivalent TiTi4Fe8 cuboctahedra, edges with sixteen FeTi4Fe8 cuboctahedra, faces with four equivalent TiTi4Fe8 cuboctahedra, and faces with fourteen FeTi4Fe8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.52 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent TiTi4Fe8 cuboctahedra, corners with eight FeTi4Fe8 cuboctahedra, edges with four equivalent TiTi4Fe8 cuboctahedra, edges with twenty FeTi4Fe8 cuboctahedra, a faceface with one TiTi4Fe8 cuboctahedra, and faces with seventeen FeTi4Fe8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.59 Å) Fe–Fe bond lengths.
DOI: 10.17188/1684510
title: Materials Data on LiFeSi3O8 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: 10.17188/1684511
title: Materials Data on NaLaMgTeO6 by Materials Project

description: NaMgLaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There is five shorter (1.94 Å) and one longer (1.95 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, and one Te6+ atom.
DOI: 10.17188/1684512
title: Materials Data on CsTaCl6 by Materials Project

description: CsTaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent TaCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ta5+ atom.
DOI: 10.17188/1684513
title: Materials Data on CoNi5S8 by Materials Project

description: CoNi5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co4+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.15 Å. There are two inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six equivalent NiS6 octahedra. There are three shorter (2.28 Å) and three longer (2.29 Å) Ni–S bond lengths. In the second Ni+2.40+ site, Ni+2.40+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ni+2.40+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+ and three equivalent Ni+2.40+ atoms.
DOI: 10.17188/1684514
title: Materials Data on Rb2CuSbCl6 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: 10.17188/1684515
title: Materials Data on NiHO2 by Materials Project

description: NiOOH crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ni3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ni3+ and one H1+ atom.
DOI: 10.17188/1684516
title: Materials Data on Ba3Sm2WO9 by Materials Project

description: Ba3Sm2WO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.20 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–O bond distances ranging from 2.19–2.42 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.40 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six SmO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.23 Å) and four longer (2.29 Å) Sm–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six SmO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sm3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two Sm3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sm2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one W6+ atom.
DOI: 10.17188/1684517
title: Materials Data on CuMo3O11 by Materials Project

description: (Mo3CuO10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Mo3CuO10 framework. In the Mo3CuO10 framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. Cu is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.01 Å) Cu–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one Cu atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms.