cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754450
title: Materials Data on Li7Ni13O24 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: 10.17188/1754451
title: Materials Data on Ce2YSi2 by Materials Project

description: Ce2YSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.07 Å) and four longer (3.14 Å) Ce–Si bond lengths. Y is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Y–Si bond lengths are 3.04 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ce, two equivalent Y, and one Si atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1754452
title: Materials Data on CeGaPt4 by Materials Project

description: CePt4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Pt and three equivalent Ga atoms. There are three shorter (3.18 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. All Ce–Ga bond lengths are 3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to three equivalent Ce, six equivalent Pt, and three equivalent Ga atoms to form distorted PtCe3Ga3Pt6 cuboctahedra that share corners with nine equivalent GaCe3Pt9 cuboctahedra, corners with twelve equivalent PtCe4Ga2Pt6 cuboctahedra, edges with six equivalent PtCe3Ga3Pt6 cuboctahedra, faces with three equivalent GaCe3Pt9 cuboctahedra, and faces with twenty PtCe3Ga3Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.67 Å. All Pt–Ga bond lengths are 3.18 Å. In the second Pt site, Pt is bonded to four equivalent Ce, six Pt, and two equivalent Ga atoms to form distorted PtCe4Ga2Pt6 cuboctahedra that share corners with four equivalent GaCe3Pt9 cuboctahedra, corners with twenty PtCe3Ga3Pt6 cuboctahedra, edges with ten equivalent PtCe4Ga2Pt6 cuboctahedra, faces with six equivalent GaCe3Pt9 cuboctahedra, and faces with sixteen PtCe3Ga3Pt6 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Pt–Pt bond lengths. Both Pt–Ga bond lengths are 2.66 Å. Ga is bonded to three equivalent Ce and nine Pt atoms to form distorted GaCe3Pt9 cuboctahedra that share corners with twenty-one PtCe3Ga3Pt6 cuboctahedra, edges with six equivalent GaCe3Pt9 cuboctahedra, faces with two equivalent GaCe3Pt9 cuboctahedra, and faces with twenty-one PtCe3Ga3Pt6 cuboctahedra.
DOI: 10.17188/1754453
title: Materials Data on Sc2Ga8Ni by Materials Project

description: Sc2NiGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.96 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.83 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.66 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.83 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the seventh Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra.
DOI: 10.17188/1754454
title: Materials Data on Er3(CuSn)4 by Materials Project

description: Er3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing ErCu4Sn6 octahedra. All Er–Cu bond lengths are 3.50 Å. There are four shorter (3.03 Å) and two longer (3.19 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Er–Cu bond distances ranging from 3.11–3.27 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five Er, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Er and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.
DOI: 10.17188/1754455
title: Materials Data on TmAlAu by Materials Project

description: TmAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Tm–Au bond distances ranging from 3.01–3.11 Å. Au is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.62–2.73 Å. Al is bonded in a 4-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1754457
title: Materials Data on Sc2GaHg by Materials Project

description: Sc2HgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2HgGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Hg and one Ga atom. The Sc–Hg bond length is 3.09 Å. The Sc–Ga bond length is 2.66 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1754458
title: Materials Data on FeOF 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: 10.17188/1754459
title: Materials Data on Ru3N12(Cl4O3)2 by Materials Project

description: Ru(Ru(NO)2)2(N2Cl)2(N2OCl3)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ruthenium molecules; four N2Cl clusters; four Ru(NO)2 clusters; and two N2OCl3 ribbons oriented in the (1, 0, 0) direction. In each N2Cl cluster, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.33+ atoms. In each Ru(NO)2 cluster, Ru+5.33+ is bonded in a distorted tetrahedral geometry to two equivalent N+0.33+ and two equivalent O2- atoms. Both Ru–N bond lengths are 1.72 Å. Both Ru–O bond lengths are 1.82 Å. N+0.33+ is bonded in a distorted single-bond geometry to one Ru+5.33+ atom. O2- is bonded in a single-bond geometry to one Ru+5.33+ atom. In each N2OCl3 ribbon, N+0.33+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.80 Å. O2- is bonded in a distorted single-bond geometry to one O2- and four Cl1- atoms. The O–O bond length is 1.22 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) O–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent N+0.33+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms.
DOI: 10.17188/1754460
title: Materials Data on Ba2CdSn by Materials Project

description: Ba2CdSn is Heusler 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 four equivalent Cd and four equivalent Sn atoms. All Ba–Cd bond lengths are 3.71 Å. All Ba–Sn bond lengths are 3.71 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1754461
title: Materials Data on Sr(CO2)2 by Materials Project

description: SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom.
DOI: 10.17188/1754462
title: Materials Data on Lu2PbSe4 by Materials Project

description: Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.20–3.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1754463
title: Materials Data on Li2Co(SO4)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: 10.17188/1754464
title: Materials Data on Nb(Cu3O4)2 by Materials Project

description: Nb(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to one Nb5+ and three equivalent Cu+1.83+ atoms to form a mixture of corner and edge-sharing ONbCu3 tetrahedra.
DOI: 10.17188/1754465
title: Materials Data on CsNbCl6 by Materials Project

description: CsNbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent NbCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, and faces with two equivalent NbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Nb5+ atom.
DOI: 10.17188/1754466
title: Materials Data on KO4F by Materials Project

description: KO4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to seven O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.97–3.33 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) K–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two 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 bent 120 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. F is bonded in a bent 120 degrees geometry to two equivalent K atoms.
DOI: 10.17188/1754467
title: Materials Data on TbOs2 by Materials Project

description: TbOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Tb–Os bond distances ranging from 3.13–3.16 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Tb3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsTb6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Tb3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsTb6Os6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Os–Os bond lengths.
DOI: 10.17188/1754468
title: Materials Data on CsBi by Materials Project

description: CsBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.90–4.32 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.59 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.41 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.88–4.33 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms.
DOI: 10.17188/1754469
title: Materials Data on Cs2KPrCl6 by Materials Project

description: Cs2KPrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent PrCl6 octahedra. All Cs–Cl bond lengths are 4.10 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Pr3+ atom.
DOI: 10.17188/1754470
title: Materials Data on C3Br2O by Materials Project

description: CO(BrC)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight bromomethane molecules and four formaldehyde molecules.
DOI: 10.17188/1754471
title: Materials Data on CeHfO4 by Materials Project

description: CeHfO4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.15–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1754472
title: Materials Data on RbPr(WO4)2 by Materials Project

description: RbPr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.18 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.86 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pr3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one W6+ atom.