cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652520
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.09–2.47 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.38 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (1.96 Å) and two longer (2.33 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1652521
title: Materials Data on Na3VB6O13 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: 10.17188/1652522
title: Materials Data on LuMg3 by Materials Project

description: Mg3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Lu atoms to form MgLu4Mg8 cuboctahedra that share corners with twelve equivalent MgLu4Mg8 cuboctahedra, edges with eight equivalent LuMg12 cuboctahedra, edges with sixteen equivalent MgLu4Mg8 cuboctahedra, faces with four equivalent LuMg12 cuboctahedra, and faces with fourteen equivalent MgLu4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Lu bond lengths are 3.26 Å. Lu is bonded to twelve equivalent Mg atoms to form LuMg12 cuboctahedra that share corners with twelve equivalent LuMg12 cuboctahedra, edges with twenty-four equivalent MgLu4Mg8 cuboctahedra, faces with six equivalent LuMg12 cuboctahedra, and faces with twelve equivalent MgLu4Mg8 cuboctahedra.
DOI: 10.17188/1652523
title: Materials Data on Mg2IrPd by Materials Project

description: Mg2IrPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2IrPd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ir and one Pd atom. The Mg–Ir bond length is 2.51 Å. The Mg–Pd bond length is 2.48 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms. Pd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1652524
title: Materials Data on FeSO10 by Materials Project

description: FeSO8O2 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six hexaoxane molecules and six FeSO8 ribbons oriented in the (0, 0, 1) direction. In each FeSO8 ribbon, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.26 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1652525
title: Materials Data on Mg3Tc by Materials Project

description: Mg3Tc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Tc atoms. All Mg–Mg bond lengths are 2.95 Å. All Mg–Tc bond lengths are 2.89 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tc atoms to form distorted MgMg8Tc4 cuboctahedra that share corners with twelve equivalent MgMg8Tc4 cuboctahedra, edges with eight equivalent MgMg8Tc4 cuboctahedra, edges with eight equivalent TcMg12 cuboctahedra, faces with four equivalent TcMg12 cuboctahedra, and faces with ten equivalent MgMg8Tc4 cuboctahedra. All Mg–Mg bond lengths are 2.89 Å. All Mg–Tc bond lengths are 2.95 Å. Tc is bonded to twelve Mg atoms to form TcMg12 cuboctahedra that share corners with four equivalent TcMg12 cuboctahedra, edges with eight equivalent TcMg12 cuboctahedra, edges with sixteen equivalent MgMg8Tc4 cuboctahedra, faces with four equivalent TcMg12 cuboctahedra, and faces with eight equivalent MgMg8Tc4 cuboctahedra.
DOI: 10.17188/1652527
title: Materials Data on H6C2SO4 by Materials Project

description: (CH3)2SO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dimethyl sulfate molecules. C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH3O tetrahedra. There is two shorter (1.44 Å) and two longer (1.59 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom.
DOI: 10.17188/1652530
title: Materials Data on BaSr3 by Materials Project

description: BaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Ba–Sr bond lengths are 4.17 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.17 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1652533
title: Materials Data on Co3OF5 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: 10.17188/1652534
title: Materials Data on GdH22C7NCl2O9 by Materials Project

description: (GdC2H8O8Cl)2(HOC2H4N(CH3)3)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four choline molecules; four hydrochloric acid molecules; and two GdC2H8O8Cl ribbons oriented in the (0, 0, 1) direction. In each GdC2H8O8Cl ribbon, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. The Gd–Cl bond length is 2.79 Å. There are two inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+0.29- site, C+0.29- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. Cl1- is bonded in a distorted single-bond geometry to one Gd3+ atom.
DOI: 10.17188/1652535
title: Materials Data on LaMo12PbSe16 by Materials Project

description: LaMo12PbSe16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) La–Se bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.23 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three equivalent Mo+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.25+ and one Pb2+ atom.
DOI: 10.17188/1652536
title: Materials Data on Tb4CdIr by Materials Project

description: Tb4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Tb–Ir bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.46 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.52 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 3.50 Å. Both Tb–Cd bond lengths are 3.28 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.
DOI: 10.17188/1652537
title: Materials Data on TiMnP by Materials Project

description: TiMnP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.52 Å) and one longer (2.55 Å) Ti–P bond lengths. Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.38 Å) Mn–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Mn atoms.
DOI: 10.17188/1652538
title: Materials Data on Ca(BO5)2 by Materials Project

description: Ca(BO4)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four oxygen molecules and two Ca(BO4)2 sheets oriented in the (1, 0, 0) direction. In each Ca(BO4)2 sheet, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.
DOI: 10.17188/1652539
title: Materials Data on VF5 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: 10.17188/1652540
title: Materials Data on Cs2InAsF6 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: 10.17188/1652541
title: Materials Data on Rb2NdAgCl6 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: 10.17188/1652542
title: Materials Data on Ge2S5 by Materials Project

description: Ge2S5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 2,4,6,8,9,10-hexathia-1,3,5,7-tetragermaadamantane-1,3,5,7-tetrakisthiolanion molecules. there are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded to four S+1.20- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the second Ge3+ site, Ge3+ is bonded to four S+1.20- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.26 Å. In the third Ge3+ site, Ge3+ is bonded to four S+1.20- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the fourth Ge3+ site, Ge3+ is bonded to four S+1.20- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.27 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the second S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the third S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a water-like geometry to two Ge3+ atoms. In the seventh S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Ge3+ atom. In the eighth S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Ge3+ atom. In the ninth S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Ge3+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a single-bond geometry to one Ge3+ atom.
DOI: 10.17188/1652543
title: Materials Data on SmMoBrO4 by Materials Project

description: SmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.67 Å. There are one shorter (2.96 Å) and two longer (2.97 Å) Sm–Br bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Sm–O bond distances ranging from 2.36–2.88 Å. The Sm–Br bond length is 3.04 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.42–3.64 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.42 Å) and one longer (3.47 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.37 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sm3+ and nine O2- atoms.
DOI: 10.17188/1652544
title: Materials Data on CsTm(MoO4)2 by Materials Project

description: CsTm(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.11 Å) and four longer (3.35 Å) Cs–O bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.45 Å) Tm–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.