cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753796
title: Materials Data on Fe2H10S2O11 by Materials Project

description: Fe2H10S2O11 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the third 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 (1.69 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one H1+, and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.
DOI: 10.17188/1753797
title: Materials Data on Fe3O5F 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: 10.17188/1753798
title: Materials Data on Li5V4(PO4)6 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: 10.17188/1753799
title: Materials Data on KCuB7O13 by Materials Project

description: KCuB7O13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent K and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.
DOI: 10.17188/1753800
title: Materials Data on Ba2H2C4O9 by Materials Project

description: Ba2C4H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.93 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom.
DOI: 10.17188/1753801
title: Materials Data on Sc2HgPd by Materials Project

description: Sc2PdHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdHg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Hg atom. The Sc–Pd bond length is 2.35 Å. The Sc–Hg bond length is 3.06 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1753802
title: Materials Data on Ba2GdCu2HgO7 by Materials Project

description: Ba2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Cu+2.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.96 Å) and one longer (2.69 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.76 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1753803
title: Materials Data on CoHgH18Br4N6Cl by Materials Project

description: (Co(NH3)6)2(HgBr4)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, and four HgBr4 clusters. In each HgBr4 cluster, Hg2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1753804
title: Materials Data on CeVO4 by Materials Project

description: CeVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.91 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one V5+ atom.
DOI: 10.17188/1753805
title: Materials Data on Th2SbNO by Materials Project

description: Th2SbNO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Sb3-, two equivalent N3-, and two equivalent O2- atoms. All Th–Sb bond lengths are 3.50 Å. Both Th–N bond lengths are 2.37 Å. Both Th–O bond lengths are 2.37 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Th4+ atoms. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra and edges with four equivalent OTh4 tetrahedra. O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with four equivalent OTh4 tetrahedra and edges with four equivalent NTh4 tetrahedra.
DOI: 10.17188/1753806
title: Materials Data on ZnCoP2O7 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: 10.17188/1753807
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twenty-four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1753808
title: Materials Data on KRb2AlBr6 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: 10.17188/1753809
title: Materials Data on HgNCl3O by Materials Project

description: HgCl2NOCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four mercuric chloride molecules and four NOCl ribbons oriented in the (1, 0, 0) direction. In each NOCl ribbon, N3+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent O2- and one Cl1- atom. Both N–O bond lengths are 1.69 Å. The N–Cl bond length is 1.67 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent N3+ atoms. Cl1- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1753810
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.23 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.90 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.25 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.26188/13709806
title: SupplementaryTable7_S3_PlasmodiumEstimateData.xlsx

description: Plasmodium stage proportion estimates calculated by CIBERSORT.
DOI: 10.17188/1753812
title: Materials Data on Li3Ni by Materials Project

description: Li3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ni atoms to form a mixture of distorted edge and corner-sharing LiNi4 cuboctahedra. All Li–Ni bond lengths are 2.69 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Li–Ni bond lengths are 2.69 Å. Ni is bonded to twelve Li atoms to form a mixture of edge, face, and corner-sharing NiLi12 cuboctahedra.
DOI: 10.17188/1753814
title: Materials Data on SmSiNi4 by Materials Project

description: SmNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Sm–Ni bond distances ranging from 2.84–3.14 Å. All Sm–Si bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, five Ni, and two equivalent Si atoms. There are four shorter (2.48 Å) and one longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Sm, six Ni, and two equivalent Si atoms to form NiSm4Si2Ni6 cuboctahedra that share corners with four equivalent SiSm4Ni8 cuboctahedra, corners with twelve equivalent NiSm4Si2Ni6 cuboctahedra, edges with four equivalent SiSm4Ni8 cuboctahedra, edges with six equivalent NiSm4Si2Ni6 cuboctahedra, faces with four equivalent SiSm4Ni8 cuboctahedra, and faces with six equivalent NiSm4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to four equivalent Sm and eight Ni atoms to form distorted SiSm4Ni8 cuboctahedra that share corners with eight equivalent NiSm4Si2Ni6 cuboctahedra, corners with eight equivalent SiSm4Ni8 cuboctahedra, edges with two equivalent SiSm4Ni8 cuboctahedra, edges with eight equivalent NiSm4Si2Ni6 cuboctahedra, faces with two equivalent SiSm4Ni8 cuboctahedra, and faces with eight equivalent NiSm4Si2Ni6 cuboctahedra.
DOI: 10.17188/1753815
title: Materials Data on Na3GaCl6 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: 10.17188/1753817
title: Materials Data on CsSr2I5 by Materials Project

description: CsSr2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.76–4.14 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.33–3.56 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted ICs2Sr2 trigonal pyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with two equivalent ICs2Sr3 trigonal bipyramids, corners with six ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with two equivalent ICs2Sr3 trigonal bipyramids, and an edgeedge with one ICs2Sr2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sr2+ atoms. In the third I1- site, I1- is bonded to two equivalent Cs1+ and three Sr2+ atoms to form distorted ICs2Sr3 trigonal bipyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with four equivalent ICs2Sr3 trigonal bipyramids, corners with four ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with four ISr4 trigonal pyramids, and a faceface with one ICs2Sr3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent Cs1+ and three Sr2+ atoms to form distorted ICs2Sr3 square pyramids that share corners with four equivalent ICs2Sr3 trigonal bipyramids, corners with eight ICs2Sr2 trigonal pyramids, edges with two equivalent ICs2Sr3 square pyramids, an edgeedge with one ICs2Sr3 trigonal bipyramid, edges with two ICs2Sr2 trigonal pyramids, and a faceface with one ICs2Sr3 trigonal bipyramid. In the fifth I1- site, I1- is bonded to four Sr2+ atoms to form distorted ISr4 trigonal pyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with two equivalent ICs2Sr3 trigonal bipyramids, corners with six ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with two equivalent ICs2Sr3 trigonal bipyramids, and an edgeedge with one ISr4 trigonal pyramid.
DOI: 10.17188/1753819
title: Materials Data on Li2VO2F 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: 10.17188/1753820
title: Materials Data on Ni3(PbS)2 by Materials Project

description: Ni3Pb2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (2.91 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.16 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Ni and one S atom. The Pb–S bond length is 3.17 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.
DOI: 10.17188/1753821
title: Materials Data on Li2TiV3O8 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: 10.17188/1753823
title: Materials Data on CeMoBrO4 by Materials Project

description: CeMoO4Br crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CeMoO4Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.07 Å) and one longer (3.14 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Ce–Br bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms.