cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705479
title: Materials Data on Mg6CuSi by Materials Project

description: Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.15 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Cu2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Si bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. Cu is bonded in a 12-coordinate geometry to ten Mg atoms. Si is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1705480
title: Materials Data on CdHgPd2 by Materials Project

description: Pd2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Pd–Hg bond lengths are 2.86 Å. All Pd–Cd bond lengths are 2.86 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1705481
title: Materials Data on Li6Mn2O5F2 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: 10.17188/1705482
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1705483
title: Materials Data on Li(CrS2)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: 10.17188/1705484
title: Materials Data on K2CdGeO4 by Materials Project

description: K2CdGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three GeO4 tetrahedra, corners with five CdO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.93 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.83 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three CdO4 tetrahedra, corners with five GeO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids and corners with four GeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.22 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids, corners with four CdO4 tetrahedra, and an edgeedge with one KO5 square pyramid. All Ge–O bond lengths are 1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom.
DOI: 10.17188/1705485
title: Materials Data on Nb2GaC by Materials Project

description: Nb2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Nb–Ga bond lengths are 2.85 Å. All Nb–C bond lengths are 2.19 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Nb atoms. C is bonded to six equivalent Nb atoms to form edge-sharing CNb6 octahedra.
DOI: 10.17188/1705486
title: Materials Data on LuZnSn2 by Materials Project

description: LuZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, corner, and face-sharing LuZn4Sn8 cuboctahedra. All Lu–Zn bond lengths are 3.26 Å. There are four shorter (3.12 Å) and four longer (3.25 Å) Lu–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.06 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Zn atoms.
DOI: 10.17188/1705487
title: Materials Data on Rb3FeO3 by Materials Project

description: Rb3FeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.07 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.68–3.12 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.05 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent RbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1705488
title: Materials Data on Zr3Sc4N8 by Materials Project

description: Sc4Zr3N8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing ScN4 trigonal pyramids. There are three shorter (2.04 Å) and one longer (2.22 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are three shorter (2.04 Å) and one longer (2.45 Å) Sc–N bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.72 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.33 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc3+ atoms to form a mixture of edge and corner-sharing NSc5 trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ and one Zr4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth N3- site, N3- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705489
title: Materials Data on CaZrSi6H4O17 by Materials Project

description: CaZrSi6H4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.60–1.65 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1705490
title: Materials Data on Mg3(CrN2)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: 10.17188/1705491
title: Materials Data on Fe5CoN4 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: 10.17188/1705492
title: Materials Data on Zn(I3N2)2 by Materials Project

description: Zn(N2)2(I)6 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, six I clusters, and three zinc molecules. In each I cluster, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.87 Å) and one longer (2.93 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom.
DOI: 10.17188/1705493
title: Materials Data on TlAsPd6 by Materials Project

description: Pd6TlAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd, one Tl, and three equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.16 Å. The Pd–Tl bond length is 2.93 Å. All Pd–As bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to seven Pd, three equivalent Tl, and one As atom. There are three shorter (2.67 Å) and one longer (2.82 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.88 Å. The Pd–As bond length is 2.48 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Tl atoms. All Pd–Tl bond lengths are 3.10 Å. Tl is bonded in a 8-coordinate geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1705494
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1705495
title: Materials Data on Li4Co3Sb5O16 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: 10.17188/1705496
title: Materials Data on CdH9C3SBrCl2O by Materials Project

description: (CH3)3CdBrCl2SO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twelve methane molecules; four sulfur monoxide molecules; and two CdBrCl2 ribbons oriented in the (1, 0, 0) direction. In each CdBrCl2 ribbon, Cd2+ is bonded to two equivalent Br1- and four Cl1- atoms to form face-sharing CdBr2Cl4 octahedra. There are one shorter (2.84 Å) and one longer (2.85 Å) Cd–Br bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.66–2.70 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1705497
title: Materials Data on Sn3BiTe4 by Materials Project

description: Sn3BiTe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.18 Å) and three longer (3.25 Å) Sn–Te bond lengths. In the second Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.23 Å. Bi2+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi2+ atoms to form a mixture of edge and corner-sharing TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1705498
title: Materials Data on La2GaAg by Materials Project

description: La2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All La–Ag bond lengths are 3.30 Å. All La–Ga bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1705499
title: Materials Data on PuCrO3 by Materials Project

description: PuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.31–2.72 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPu2Cr2 tetrahedra.