cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730215
title: Materials Data on La2CuTe2O by Materials Project

description: La2CuTe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CuTe2O ribbon oriented in the (0, 0, 1) direction. La+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one O2- atom. The La–Te bond length is 3.17 Å. The La–O bond length is 2.10 Å. Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.43 Å. Te2- is bonded in a linear geometry to one La+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent La+2.50+ atoms.
DOI: 10.17188/1730216
title: Materials Data on CuNiO2 by Materials Project

description: NiCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Ni–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Ni2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Ni3 square pyramids.
DOI: 10.17188/1730217
title: Materials Data on Li2CoOF3 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: 10.17188/1730218
title: Materials Data on Cs2CuMoI6 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: 10.17188/1730219
title: Materials Data on Er5Re2C7 by Materials Project

description: Er5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+3.14- atoms to form ErC6 octahedra that share corners with four equivalent ReC4 tetrahedra, edges with two equivalent ErC6 octahedra, edges with eight equivalent ErC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are four shorter (2.48 Å) and two longer (2.63 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to five C+3.14- atoms to form distorted ErC5 square pyramids that share corners with five equivalent ErC5 square pyramids, corners with two equivalent ReC4 tetrahedra, edges with two equivalent ErC6 octahedra, edges with four equivalent ErC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.34–2.55 Å. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 tetrahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC5 square pyramids, corners with four equivalent ReC4 tetrahedra, an edgeedge with one ErC6 octahedra, and edges with four equivalent ErC5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.06 Å) and two longer (2.14 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to four Er3+ and two equivalent Re+3.50+ atoms to form CEr4Re2 octahedra that share corners with two equivalent CEr4Re2 octahedra and edges with eleven CEr5C octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. Both C–C bond lengths are 1.36 Å. In the third C+3.14- site, C+3.14- is bonded to five Er3+ and one C+3.14- atom to form a mixture of corner and edge-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Er3+ and two equivalent Re+3.50+ atoms to form a mixture of corner and edge-sharing CEr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 3–29°.
DOI: 10.17188/1730220
title: Materials Data on Re4BiO12 by Materials Project

description: Re4BiO12 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Re4BiO12 ribbon oriented in the (0, 1, 0) direction. there are four inequivalent Re+5.25+ sites. In the first Re+5.25+ site, Re+5.25+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.85 Å. In the second Re+5.25+ site, Re+5.25+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.82 Å) Re–O bond length. In the third Re+5.25+ site, Re+5.25+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–2.02 Å. In the fourth Re+5.25+ site, Re+5.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.00 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.25+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re+5.25+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Re+5.25+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+5.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re+5.25+ and one O2- atom. The O–O bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Re+5.25+ and one O2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re+5.25+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re+5.25+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Re+5.25+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re+5.25+ atom.
DOI: 10.17188/1730221
title: Materials Data on LaMg6B by Materials Project

description: Mg6LaB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one B atom. Both Mg–Mg bond lengths are 3.03 Å. The Mg–B bond length is 2.55 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg, two equivalent La, and two equivalent B atoms. There are one shorter (3.12 Å) and one longer (3.27 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.22 Å. Both Mg–B bond lengths are 2.76 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–La bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Mg atoms. La is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both La–B bond lengths are 3.13 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent La atoms.
DOI: 10.17188/1730222
title: Materials Data on V2SO8 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: 10.17188/1730223
title: Materials Data on UCuAs2 by Materials Project

description: UCuAs2 is beta Sn-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of U–As bond distances ranging from 2.75–2.99 Å. Cu2+ is bonded to six As3- atoms to form a mixture of distorted edge and corner-sharing CuAs6 pentagonal pyramids. There are four shorter (2.74 Å) and two longer (2.87 Å) Cu–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent U4+ and four equivalent Cu2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent U4+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1730224
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1730225
title: Materials Data on Mn10C3N by Materials Project

description: (Mn2C)2Mn6CN is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Mn2C sheets oriented in the (0, 0, 1) direction and one Mn6CN sheet oriented in the (0, 0, 1) direction. In each Mn2C sheet, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. C is bonded to six Mn atoms to form edge-sharing CMn6 octahedra. In the Mn6CN sheet, there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent CMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent CMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–Mn bond distances ranging from 2.70–2.81 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the third Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent N atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–N bond lengths are 1.98 Å. In the fourth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent C atoms. All Mn–C bond lengths are 1.97 Å. In the fifth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Mn–N bond lengths are 1.96 Å. In the sixth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent NMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent NMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Mn–Mn bond lengths are 2.81 Å. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent CMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent NMn6 octahedra.
DOI: 10.17188/1730226
title: Materials Data on Zr7V5N2 by Materials Project

description: Zr7V5N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent N atoms. There are a spread of Zr–V bond distances ranging from 2.89–3.19 Å. Both Zr–N bond lengths are 2.30 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four V and two equivalent N atoms. There are two shorter (3.07 Å) and two longer (3.38 Å) Zr–V bond lengths. Both Zr–N bond lengths are 2.30 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to five V and two N atoms. There are a spread of Zr–V bond distances ranging from 2.91–3.27 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–N bond lengths. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six V atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Zr–V bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share corners with six equivalent VZr8V4 cuboctahedra, edges with six NZr6 octahedra, and faces with ten VZr6V6 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.58 Å) V–V bond lengths. In the second V site, V is bonded to seven Zr and five V atoms to form distorted VZr7V5 cuboctahedra that share corners with six VZr7V5 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.62 Å) and two longer (2.72 Å) V–V bond lengths. In the third V site, V is bonded to eight Zr and four V atoms to form distorted VZr8V4 cuboctahedra that share corners with nine VZr6V6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The V–V bond length is 2.89 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr7V5 cuboctahedra, corners with six NZr6 octahedra, edges with four equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the second N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr8V4 cuboctahedra, corners with six NZr6 octahedra, edges with two equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1730227
title: Materials Data on SnH12C6(S2N)2 by Materials Project

description: SnC6H12(NS2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NS2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.80 Å) Sn–S bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sn2+ and one C atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C atom.
DOI: 10.17188/1730228
title: Materials Data on Na2ScCuCl6 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: 10.17188/1730229
title: Materials Data on SrAlCu3Se4 by Materials Project

description: SrCu3AlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent Se2- atoms to form SrSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Sr–Se bond lengths are 2.89 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.37 Å. Se2- is bonded to one Sr2+, three equivalent Cu1+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing SeSrAlCu3 trigonal bipyramids.
DOI: 10.17188/1730230
title: Materials Data on NaPr2Se3 by Materials Project

description: NaPr2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Se bond lengths are 3.02 Å. Pr is bonded to six Se atoms to form PrSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pr–Se bond distances ranging from 3.00–3.05 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1730231
title: Materials Data on Tb4Ga16Co3 by Materials Project

description: Tb4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with eight equivalent TbGa12 cuboctahedra, edges with two equivalent GaTb4Ga8 cuboctahedra, faces with two equivalent GaTb4Ga8 cuboctahedra, faces with five equivalent TbGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent TbGa12 cuboctahedra, a faceface with one GaTb4Ga8 cuboctahedra, and faces with four equivalent TbGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms.
DOI: 10.17188/1730232
title: Materials Data on Ba3U2As4O19 by Materials Project

description: Ba3U2As4O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.69–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.24 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one U6+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom.