cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667016
title: Materials Data on TiMnSn4 by Materials Project

description: TiMnSn4 is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to two equivalent Mn and eight Sn atoms. Both Ti–Mn bond lengths are 2.76 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Ti–Sn bond lengths. Mn is bonded in a 10-coordinate geometry to two equivalent Ti and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.87 Å) Mn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms.
DOI: 10.17188/1667017
title: Materials Data on TaTiTe4 by Materials Project

description: TiTe2TaTe2 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (0, 0, 1) direction and one TiTe2 sheet oriented in the (0, 0, 1) direction. In the TaTe2 sheet, Ta4+ is bonded to six equivalent Te2- atoms to form edge-sharing TaTe6 octahedra. All Ta–Te bond lengths are 2.82 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TiTe2 sheet, Ti4+ is bonded to six equivalent Te2- atoms to form edge-sharing TiTe6 octahedra. All Ti–Te bond lengths are 2.77 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1667018
title: Materials Data on Bi2MoO6 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: 10.17188/1667019
title: Materials Data on Co(CO)4 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: 10.17188/1667021
title: Materials Data on Mg2Sc by Materials Project

description: Mg2Sc is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Sc atoms to form MgMg7Sc5 cuboctahedra that share corners with six equivalent ScMg9Sc3 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with five equivalent ScMg9Sc3 cuboctahedra, edges with thirteen MgMg7Sc5 cuboctahedra, faces with eight equivalent ScMg9Sc3 cuboctahedra, and faces with twelve MgMg8Sc4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.21 Å. There are a spread of Mg–Sc bond distances ranging from 3.22–3.29 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with six equivalent ScMg9Sc3 cuboctahedra, corners with twelve MgMg7Sc5 cuboctahedra, edges with nine MgMg7Sc5 cuboctahedra, edges with nine equivalent ScMg9Sc3 cuboctahedra, faces with six equivalent ScMg9Sc3 cuboctahedra, and faces with fourteen MgMg7Sc5 cuboctahedra. There are four shorter (3.21 Å) and one longer (3.32 Å) Mg–Mg bond lengths. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Sc bond lengths. Sc is bonded to nine Mg and three equivalent Sc atoms to form ScMg9Sc3 cuboctahedra that share corners with six equivalent ScMg9Sc3 cuboctahedra, corners with twelve MgMg7Sc5 cuboctahedra, edges with four equivalent ScMg9Sc3 cuboctahedra, edges with fourteen MgMg7Sc5 cuboctahedra, faces with six equivalent ScMg9Sc3 cuboctahedra, and faces with fourteen MgMg7Sc5 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.21 Å) Sc–Sc bond lengths.
DOI: 10.17188/1667023
title: Materials Data on MnTeN2 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: 10.17188/1667024
title: Materials Data on K2Mn3(AsO4)3 by Materials Project

description: K2Mn3(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.13 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom.
DOI: 10.17188/1667026
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.76 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1667027
title: Materials Data on DyZnNi by Materials Project

description: DyNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.82 Å) and one longer (2.90 Å) Dy–Ni bond lengths. There are two shorter (3.06 Å) and four longer (3.14 Å) Dy–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.71 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Dy, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.95 Å.
DOI: 10.17188/1667028
title: Materials Data on ThO2 by Materials Project

description: ThO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms. In the second O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.
DOI: 10.17188/1667029
title: Materials Data on NiH6(NCl)2 by Materials Project

description: NiH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NiH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing NiN2Cl4 octahedra. Both Ni–N bond lengths are 2.04 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1667030
title: Materials Data on K3P(W3O10)4 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: 10.17188/1667031
title: Materials Data on BH(PbO2)2 by Materials Project

description: BH(PbO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.32 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Pb–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1667032
title: Materials Data on InGaP2 by Materials Project

description: InGaP2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six equivalent InP4 tetrahedra and corners with six equivalent GaP4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.58 Å) In–P bond lengths. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with six equivalent InP4 tetrahedra and corners with six equivalent GaP4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.45 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing PIn3Ga tetrahedra. In the second P3- site, P3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing PInGa3 tetrahedra.
DOI: 10.17188/1667033
title: Materials Data on Ga2Te2MoO10 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: 10.17188/1667034
title: Materials Data on Ba(C2N3)2 by Materials Project

description: Ba(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1667038
title: Materials Data on KYb(BH4)4 by Materials Project

description: KYb(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent KH6 octahedra. There are two shorter (2.65 Å) and four longer (2.85 Å) K–H bond lengths. Yb3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Yb–H bond distances ranging from 2.27–2.51 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 71°. There is one shorter (1.22 Å) and three longer (1.24 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Yb3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Yb3+ and one B3- atom.
DOI: 10.17188/1667039
title: Materials Data on K2Ba(BiO3)3 by Materials Project

description: K2Ba(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (2.95 Å) and six longer (3.05 Å) Ba–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.15 Å) and three longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K, one Ba, and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OK3BaBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with twenty-two OK2Ba2Bi2 octahedra, edges with four equivalent OK3BaBi2 octahedra, and faces with eight OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1667040
title: Materials Data on Ba2BiI by Materials Project

description: Ba2BiI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2BiI ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Bi and one I atom. The Ba–Bi bond length is 3.15 Å. The Ba–I bond length is 3.57 Å. Bi is bonded in a linear geometry to two equivalent Ba atoms. I is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1667041
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.77 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.73–1.75 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1667043
title: Materials Data on CuSi(O2F3)2 by Materials Project

description: CuSi(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSi(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.38 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Cu and one Si atom.
DOI: 10.17188/1667044
title: Materials Data on Tl2Ni2(MoO4)3 by Materials Project

description: Ni2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Ni–O bond lengths are 2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Ni–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.36 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.07–3.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ni2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Ni2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Ni2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ni2+, and one Tl1+ atom.