cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758283
title: Materials Data on Eu2Pt2O7 by Materials Project

description: Eu2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.54 Å) Eu–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu3+ atoms to form OEu4 tetrahedra that share corners with sixteen OEu4 tetrahedra and edges with six equivalent OEu2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OEu2Pt2 tetrahedra.
DOI: 10.17188/1758284
title: Materials Data on Sc(NF2)3 by Materials Project

description: (ScF3)2N2(NF)4F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrofluoric acid molecule, two monofluoroamine molecules, and one scandium fluoride molecule.
DOI: 10.17188/1758285
title: Materials Data on NaCr(SO10)2 by Materials Project

description: NaCrO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one NaCrO12 framework. In the NaCrO12 framework, Na is bonded in a 6-coordinate geometry to six equivalent O atoms. All Na–O bond lengths are 2.98 Å. Cr is bonded in an octahedral geometry to six equivalent O atoms. All Cr–O bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1758286
title: Materials Data on TbCoGe2 by Materials Project

description: TbCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Tb–Co bond lengths are 3.20 Å. There are a spread of Tb–Ge bond distances ranging from 3.12–3.27 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.26–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Co atoms.
DOI: 10.17188/1758287
title: Materials Data on Nd3(Si3Pd10)2 by Materials Project

description: Nd3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdPd12 cuboctahedra. There are four shorter (2.91 Å) and twelve longer (3.38 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd atoms to form distorted face-sharing NdPd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Nd and two equivalent Si atoms. Both Pd–Si bond lengths are 2.45 Å. In the second Pd site, Pd is bonded to one Nd and three equivalent Si atoms to form a mixture of edge and corner-sharing PdNdSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1758288
title: Materials Data on SrLa2BeO5 by Materials Project

description: SrBeLa2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.91 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.97 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three La3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three La3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four La3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three La3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four La3+ atoms.
DOI: 10.17188/1758289
title: Materials Data on LiMnP3H8O13 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: 10.17188/1758290
title: Materials Data on Li3Cr3NiO8 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: 10.17188/1758291
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: 10.17188/1758292
title: Materials Data on GdRh3 by Materials Project

description: GdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Gd–Rh bond distances ranging from 3.03–3.33 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Gd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Gd and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhGd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.70 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Gd and six equivalent Rh atoms to form RhGd6Rh6 cuboctahedra that share corners with twelve equivalent RhGd5Rh7 cuboctahedra, edges with six equivalent RhGd6Rh6 cuboctahedra, and faces with eighteen equivalent RhGd5Rh7 cuboctahedra.
DOI: 10.17188/1758293
title: Materials Data on TlCl2 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: 10.17188/1758294
title: Materials Data on AlRu2W by Materials Project

description: WRu2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WRu2Al ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to two equivalent Ru atoms. Both W–Ru bond lengths are 2.13 Å. Ru is bonded in a linear geometry to one W and one Al atom. The Ru–Al bond length is 2.51 Å. Al is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1758295
title: Materials Data on Yb3Sc by Materials Project

description: Yb3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Sc atoms to form distorted YbYb8Sc4 cuboctahedra that share corners with four equivalent ScYb12 cuboctahedra, corners with fourteen equivalent YbYb8Sc4 cuboctahedra, edges with six equivalent ScYb12 cuboctahedra, edges with twelve equivalent YbYb8Sc4 cuboctahedra, faces with four equivalent ScYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Sc4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.59–3.76 Å. There are two shorter (3.64 Å) and two longer (3.67 Å) Yb–Sc bond lengths. Sc is bonded to twelve equivalent Yb atoms to form ScYb12 cuboctahedra that share corners with six equivalent ScYb12 cuboctahedra, corners with twelve equivalent YbYb8Sc4 cuboctahedra, edges with eighteen equivalent YbYb8Sc4 cuboctahedra, faces with eight equivalent ScYb12 cuboctahedra, and faces with twelve equivalent YbYb8Sc4 cuboctahedra.
DOI: 10.17188/1758296
title: Materials Data on Er6Al43Mo4 by Materials Project

description: Er6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mo, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mo bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and six Al atoms.
DOI: 10.17188/1758297
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe6 pentagonal pyramids. There are two shorter (2.84 Å) and four longer (2.86 Å) Ce–Se bond lengths. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1758300
title: Materials Data on HfNi5(BO5)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: 10.17188/1758301
title: Materials Data on YMg2Ti3S8 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: 10.17188/1758302
title: Materials Data on Li2Cr2CoO6 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: 10.17188/1758303
title: Materials Data on Nb2FeS4 by Materials Project

description: FeNb2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+2.50+ and three equivalent Fe3+ atoms.
DOI: 10.17188/1758305
title: Materials Data on Co(C2O3)2 by Materials Project

description: Co(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Co(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Co(CO3)2 sheet, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1758306
title: Materials Data on La2WO6 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: 10.17188/1758307
title: Materials Data on InGa4Sb5 by Materials Project

description: InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six GaSb4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.84 Å) In–Sb bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.72 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ga–Sb bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.74 Å) Ga–Sb bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.73 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the fourth Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the fifth Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.
DOI: 10.17188/1758308
title: Materials Data on UAl3 by Materials Project

description: UAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to twelve equivalent Al atoms to form a mixture of corner and face-sharing UAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.09 Å) U–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Al atoms. There are two shorter (2.83 Å) and four longer (2.84 Å) Al–Al bond lengths.
DOI: 10.17188/1758309
title: Materials Data on CuNi9O10 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: 10.17188/1758310
title: Materials Data on La7Pd3 by Materials Project

description: La7Pd3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pd atoms. All La–Pd bond lengths are 3.04 Å. In the second La site, La is bonded in a distorted water-like geometry to two equivalent Pd atoms. Both La–Pd bond lengths are 2.98 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are two shorter (3.01 Å) and one longer (3.13 Å) La–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1758311
title: Materials Data on Co3TeO8 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: 10.17188/1758312
title: Materials Data on CaLaMn2O6 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: 10.17188/1758313
title: Materials Data on Mg2HgPt by Materials Project

description: Mg2PtHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PtHg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pt and one Hg atom. The Mg–Pt bond length is 2.44 Å. The Mg–Hg bond length is 2.81 Å. Pt is bonded in a linear geometry to two equivalent Mg atoms. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1758314
title: Materials Data on ScNi3 by Materials Project

description: ScNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ni atoms to form ScNi12 cuboctahedra that share corners with twelve equivalent ScNi12 cuboctahedra, edges with twenty-four equivalent NiSc4Ni8 cuboctahedra, faces with six equivalent ScNi12 cuboctahedra, and faces with twelve equivalent NiSc4Ni8 cuboctahedra. All Sc–Ni bond lengths are 2.63 Å. Ni is bonded to four equivalent Sc and eight equivalent Ni atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with twelve equivalent NiSc4Ni8 cuboctahedra, edges with eight equivalent ScNi12 cuboctahedra, edges with sixteen equivalent NiSc4Ni8 cuboctahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with fourteen equivalent NiSc4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å.
DOI: 10.17188/1758315
title: Materials Data on Li2FePO4F 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: 10.17188/1758316
title: Materials Data on Y2Th8O19 by Materials Project

description: Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.46 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.39 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OY2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OY2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OY2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.