cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656387
title: Materials Data on NaSeNO6 by Materials Project

description: NaSeO4NaNSeO7NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; one NaNSeO7 cluster; and one NaSeO4 ribbon oriented in the (1, 0, 0) direction. In the NaNSeO7 cluster, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.39 Å) N–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. In the NaSeO4 ribbon, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. Se6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one O2- atom.
DOI: 10.17188/1656389
title: Materials Data on AlCoO3 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: 10.17188/1656391
title: Materials Data on LuGa2Pd by Materials Project

description: LuPdGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to five equivalent Pd and ten equivalent Ga atoms. There are a spread of Lu–Pd bond distances ranging from 2.88–3.48 Å. There are a spread of Lu–Ga bond distances ranging from 2.99–3.34 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Lu and six equivalent Ga atoms. There are two shorter (2.63 Å) and four longer (2.66 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Lu, three equivalent Pd, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) Ga–Ga bond lengths.
DOI: 10.17188/1656392
title: Materials Data on RbHgC2N2ClO by Materials Project

description: RbHgC2N2OCl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to two equivalent N3-, two equivalent O2-, and two equivalent Cl1- atoms. Both Rb–N bond lengths are 2.96 Å. Both Rb–O bond lengths are 3.07 Å. Both Rb–Cl bond lengths are 3.94 Å. Hg2+ is bonded in a distorted square co-planar geometry to two equivalent C3+ and two equivalent Cl1- atoms. Both Hg–C bond lengths are 2.05 Å. Both Hg–Cl bond lengths are 2.91 Å. C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to one Rb1+ and one C3+ atom. O2- is bonded in a water-like geometry to two equivalent Rb1+ atoms. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1656393
title: Materials Data on ThH2(SO4)3 by Materials Project

description: ThH2(SO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom.
DOI: 10.17188/1656394
title: Materials Data on Ba2Co4BrO7 by Materials Project

description: Ba2Co4BrO7 crystallizes in the monoclinic C2 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 nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.63 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.76 Å. There are five inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Co–O bond lengths. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the third O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1656395
title: Materials Data on Sr2MgZn2Sn2(PO4)4 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: 10.17188/1656396
title: Materials Data on V3(Ni10B3)2 by Materials Project

description: V3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All V–Ni bond lengths are 2.37 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one V and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1656398
title: Materials Data on ErGa6 by Materials Project

description: ErGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form a mixture of edge and face-sharing ErGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.23 Å) Er–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Er and five Ga atoms. There are one shorter (2.42 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Er and three Ga atoms. The Ga–Ga bond length is 2.51 Å.
DOI: 10.17188/1656399
title: Materials Data on Fe(CoN)3 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: 10.17188/1656400
title: Materials Data on TaV by Materials Project

description: TaV crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two TaV sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 8-coordinate geometry to four equivalent V atoms. All Ta–V bond lengths are 2.70 Å. V is bonded in a 8-coordinate geometry to four equivalent Ta atoms.
DOI: 10.17188/1656401
title: Materials Data on BaLiTi2Bi2O 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: 10.17188/1656402
title: Materials Data on TbFe11Mo by Materials Project

description: TbFe11Mo crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to one Mo and nineteen Fe atoms. The Tb–Mo bond length is 3.19 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. Mo is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.35–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight equivalent FeTb2Fe9Mo cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Mo, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Mo, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Mo, and twelve Fe atoms. All Fe–Fe bond lengths are 2.90 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å.
DOI: 10.17188/1656403
title: Materials Data on Li2MnPCO7 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: 10.17188/1656405
title: Materials Data on Tb(ClO2)3 by Materials Project

description: Tb(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Tb(O2Cl)3 ribbons oriented in the (1, 0, 0) direction. Tb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in an L-shaped geometry to one Tb and one Cl atom. The O–Cl bond length is 1.61 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1656406
title: Materials Data on MnV2O8 by Materials Project

description: V2MnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms.
DOI: 10.17188/1656407
title: Materials Data on Ba3(NaSb2)2 by Materials Project

description: Na2Ba3Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to five Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.21–3.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.39–3.60 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.60–4.00 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–4.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.60 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Na1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. In the third Sb2- site, Sb2- is bonded in a 9-coordinate geometry to two Na1+, six Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1656408
title: Materials Data on Cs2Mn3S4 by Materials Project

description: Cs2Mn3S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.77 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.48 Å. In the third Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.
DOI: 10.17188/1656409
title: Materials Data on LiCr2(PO4)3 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: 10.17188/1656410
title: Materials Data on Ni7Te6(ClO9)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: 10.17188/1656411
title: Materials Data on AlVN2 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: 10.17188/1656413
title: Materials Data on Nb3Re3B4 by Materials Project

description: Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Re and four B atoms. Both Nb–Re bond lengths are 2.71 Å. There are a spread of Nb–B bond distances ranging from 2.36–2.78 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Nb–B bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Re–B bond lengths are 2.22 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Re–B bond distances ranging from 2.27–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Nb, four equivalent Re, and one B atom. The B–B bond length is 1.85 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nb, four equivalent Re, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Nb, four Re, and one B atom. The B–B bond length is 1.99 Å.
DOI: 10.17188/1656415
title: Materials Data on Li4CO4 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: 10.17188/1656416
title: Materials Data on TeAs2 by Materials Project

description: As2Te crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. As1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.83 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent As1+ atoms.
DOI: 10.17188/1656417
title: Materials Data on Ba3PuO6 by Materials Project

description: Ba3PuO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent PuO6 octahedra. All Ba–O bond lengths are 3.26 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Pu6+ atom.