cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681750
title: Materials Data on CaY2BeO5 by Materials Project

description: CaBeY2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.83 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Y3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Y3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Y3+ atoms.
DOI: 10.17188/1681751
title: Materials Data on MgTi4MnZnNiO12 by Materials Project

description: MgTi4MnNiZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.73–2.13 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.46 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.42 Å. In the third Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.49 Å. Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.79–2.19 Å. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.72–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.78–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Ti4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Mn2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Ti4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Mn2+, and one Zn2+ atom.
DOI: 10.17188/1681753
title: Materials Data on Rb2TcCl6 by Materials Project

description: Rb2TcCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent TcCl6 octahedra. All Rb–Cl bond lengths are 3.67 Å. Tc4+ is bonded to six equivalent Cl1- atoms to form TcCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Tc–Cl bond lengths are 2.37 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Tc4+ atom.
DOI: 10.17188/1681754
title: Materials Data on CePuO3 by Materials Project

description: PuCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Ce–O bond lengths are 3.09 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ and four equivalent Ce3+ atoms.
DOI: 10.17188/1681755
title: Materials Data on CaIrN2 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: 10.17188/1681756
title: Materials Data on SmCo3NiB by Materials Project

description: SmCo3NiB crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All Sm–Ni bond lengths are 2.90 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Sm–Co bond lengths are 2.90 Å. All Sm–B bond lengths are 2.90 Å. Co is bonded in a distorted L-shaped geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.46 Å. Both Co–B bond lengths are 2.05 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Co atoms.
DOI: 10.17188/1681757
title: Materials Data on Hf6Ga16Co7 by Materials Project

description: Hf6Co7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 3.07 Å. There are four shorter (2.75 Å) and four longer (3.02 Å) Hf–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing CoHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.63 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Co, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Hf, four Co, and six Ga atoms. All Ga–Ga bond lengths are 2.90 Å.
DOI: 10.17188/1681758
title: Materials Data on GaBiN2 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: 10.17188/1681759
title: Materials Data on Al(SiO3)2 by Materials Project

description: Al(SiO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(SiO3)2 sheet oriented in the (0, 0, 1) direction. Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.58 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1681760
title: Materials Data on Th(As4O9)2 by Materials Project

description: Th(As4O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.85 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the fourth As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As4+ atoms.
DOI: 10.17188/1681761
title: Materials Data on GaClO by Materials Project

description: GaOCl crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one GaOCl sheet oriented in the (0, 0, 1) direction. Ga3+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing GaClO3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. The Ga–Cl bond length is 2.12 Å. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1681762
title: Materials Data on Rb2HgBiI6 by Materials Project

description: Rb2HgBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent BiI6 octahedra. All Rb–I bond lengths are 4.40 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.13 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.09 Å. I1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Bi3+ atom.
DOI: 10.17188/1681763
title: Materials Data on Li2Fe(CuO3)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: 10.17188/1681764
title: Materials Data on CrNiSb2 by Materials Project

description: CrNiSb2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Sb+2.50- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–Sb bond lengths are 2.75 Å. Ni2+ is bonded to six equivalent Sb+2.50- atoms to form NiSb6 octahedra that share corners with twelve equivalent CrSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CrSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.64 Å. Sb+2.50- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1681765
title: Materials Data on Na4Ni5(P3O11)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: 10.17188/1681766
title: Materials Data on Li2MnFe(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: 10.17188/1681767
title: Materials Data on Dy14Ag51 by Materials Project

description: Dy14Ag51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.12–3.42 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.10–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 2.99–3.41 Å. In the fifth Dy site, Dy is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.13–3.32 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.10 Å. In the third Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.76–2.93 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.09 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.07 Å. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Ag–Ag bond lengths. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–2.93 Å. In the eighth Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. In the ninth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the twelfth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Dy and six Ag atoms. Both Ag–Ag bond lengths are 2.85 Å.
DOI: 10.17188/1681768
title: Materials Data on CsMg6Mo by Materials Project

description: CsMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form a mixture of distorted corner and face-sharing CsMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.63–3.69 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. The Mg–Mo bond length is 3.57 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.82 Å. Mo is bonded in a distorted body-centered cubic geometry to ten Mg atoms.
DOI: 10.17188/1681769
title: Materials Data on LaYC3 by Materials Project

description: LaYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of La–C bond distances ranging from 2.64–2.90 Å. Y3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are three shorter (2.60 Å) and three longer (2.69 Å) Y–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to two equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa2Y2C trigonal bipyramids that share corners with twelve equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa4Y2C pentagonal bipyramids, and edges with four equivalent CLa2Y2C trigonal bipyramids. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded to four equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa4Y2C pentagonal bipyramids that share corners with eight equivalent CLa4Y2C pentagonal bipyramids, corners with twelve equivalent CLa2Y2C trigonal bipyramids, edges with two equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa2Y2C trigonal bipyramids, and faces with four equivalent CLa4Y2C pentagonal bipyramids.
DOI: 10.17188/1681770
title: Materials Data on Na3VO3 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: 10.17188/1681771
title: Materials Data on IrWN5ClO4 by Materials Project

description: WIrN5O4Cl is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four WIrN5O4Cl clusters. W6+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are two shorter (1.75 Å) and two longer (2.38 Å) W–O bond lengths. The W–Cl bond length is 2.54 Å. Ir4+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.75 Å) and one longer (1.76 Å) Ir–N bond length. The Ir–Cl bond length is 2.53 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted single-bond geometry to one Ir4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one N+0.20- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. Cl1- is bonded in a bent 120 degrees geometry to one W6+ and one Ir4+ atom.