cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704910
title: Materials Data on Ta2CrRe by Materials Project

description: Ta2CrRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Re atoms. All Ta–Cr bond lengths are 2.74 Å. All Ta–Re bond lengths are 2.74 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms. Re is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1704911
title: Materials Data on TaSeN 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: 10.17188/1704912
title: Materials Data on La2Mg by Materials Project

description: La2Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine La atoms. There are a spread of Mg–La bond distances ranging from 3.57–3.61 Å. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of edge, face, and corner-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.47–3.65 Å. In the second La site, La is bonded to six equivalent Mg and six equivalent La atoms to form LaLa6Mg6 cuboctahedra that share corners with six equivalent LaLa6Mg6 cuboctahedra, edges with eighteen LaLa8Mg4 cuboctahedra, and faces with twelve equivalent LaLa8Mg4 cuboctahedra.
DOI: 10.17188/1704913
title: Materials Data on Co4N by Materials Project

description: Co4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a linear geometry to four equivalent Co and two equivalent N atoms. All Co–Co bond lengths are 2.63 Å. Both Co–N bond lengths are 1.86 Å. In the second Co site, Co is bonded to twelve equivalent Co atoms to form CoCo12 cuboctahedra that share corners with twelve equivalent CoCo12 cuboctahedra, faces with six equivalent CoCo12 cuboctahedra, and faces with eight equivalent NCo6 octahedra. N is bonded to six equivalent Co atoms to form NCo6 octahedra that share corners with six equivalent NCo6 octahedra and faces with eight equivalent CoCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1704915
title: Materials Data on Zn2BO4 by Materials Project

description: Zn2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.23 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one B atom. In the fourth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.
DOI: 10.17188/1704916
title: Materials Data on Y2CoTe2(SO7)2 by Materials Project

description: Y2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.57 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Co–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Co2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Co2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom.
DOI: 10.17188/1704917
title: Materials Data on Yb3Np by Materials Project

description: NpYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Yb atoms to form NpYb12 cuboctahedra that share corners with twelve equivalent NpYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Np4 cuboctahedra, faces with six equivalent NpYb12 cuboctahedra, and faces with twelve equivalent YbYb8Np4 cuboctahedra. All Np–Yb bond lengths are 3.65 Å. Yb is bonded to four equivalent Np and eight equivalent Yb atoms to form YbYb8Np4 cuboctahedra that share corners with twelve equivalent YbYb8Np4 cuboctahedra, edges with eight equivalent NpYb12 cuboctahedra, edges with sixteen equivalent YbYb8Np4 cuboctahedra, faces with four equivalent NpYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Np4 cuboctahedra. All Yb–Yb bond lengths are 3.65 Å.
DOI: 10.17188/1704918
title: Materials Data on LiCeSi2 by Materials Project

description: LiCeSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.64 Å. Ce is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Ce–Si bond distances ranging from 3.05–3.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ce, and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ce, and two equivalent Si atoms.
DOI: 10.17188/1704920
title: Materials Data on Y5O4F7 by Materials Project

description: Y5O4F7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.38 Å. There are a spread of Y–F bond distances ranging from 2.18–2.57 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.17–2.37 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.17 Å) and one longer (2.37 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.16–2.30 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.73 Å. There are a spread of Y–F bond distances ranging from 2.18–2.39 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. The Y–F bond length is 2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Y3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.
DOI: 10.17188/1704921
title: Materials Data on SiAg5O4 by Materials Project

description: Ag5SiO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ag+2.40+ sites. In the first Ag+2.40+ site, Ag+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.79 Å. In the second Ag+2.40+ site, Ag+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.52 Å. In the third Ag+2.40+ site, Ag+2.40+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.36 Å. Si4- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ag+2.40+ and one Si4- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ag+2.40+ and one Si4- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ag+2.40+ and one Si4- atom.
DOI: 10.17188/1704922
title: Materials Data on KNaAl2As2O9 by Materials Project

description: KNaAl2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three AlO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, corners with six AsO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 61–73°. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with five AsO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four AsO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.96 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four AlO6 octahedra and corners with four equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five AlO6 octahedra and corners with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one As5+ atom.
DOI: 10.17188/1704923
title: Materials Data on CrFe3N by Materials Project

description: CrFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Fe atoms to form CrFe12 cuboctahedra that share corners with twelve equivalent CrFe12 cuboctahedra, faces with six equivalent CrFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Cr–Fe bond lengths are 2.69 Å. Fe is bonded in a linear geometry to four equivalent Cr and two equivalent N atoms. Both Fe–N bond lengths are 1.90 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent CrFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1704924
title: Materials Data on LiSnN 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: 10.17188/1704925
title: Materials Data on Co(Bi5O8)5 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: 10.17188/1704926
title: Materials Data on SiN4(OF2)3 by Materials Project

description: (N2)3(SiF6)2(NO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four nitric acid molecules, and four SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1704928
title: Materials Data on In2AgSe3Cl by Materials Project

description: AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Cl1- atom to form AgSe3Cl trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. All Ag–Se bond lengths are 2.61 Å. The Ag–Cl bond length is 2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six equivalent InSe4Cl2 octahedra. All In–Se bond lengths are 2.78 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form InSe4Cl2 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Cl bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1704929
title: Materials Data on K8Zr6MnBr20 by Materials Project

description: K8Zr6MnBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.21 Å) and three longer (3.40 Å) K–Br bond lengths. Zr is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ZrMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.43 Å. There are four shorter (2.78 Å) and one longer (2.90 Å) Zr–Br bond lengths. Mn is bonded to six equivalent Zr atoms to form MnZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one MnZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.
DOI: 10.17188/1704930
title: Materials Data on Li4V(PO4)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: 10.17188/1704932
title: Materials Data on Rb2Mo3O10 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: 10.17188/1704933
title: Materials Data on Sr(PbN)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: 10.17188/1704935
title: Materials Data on ZrTaTc2 by Materials Project

description: ZrTaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Zr–Tc bond lengths are 2.81 Å. Ta4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ta–Tc bond lengths are 2.81 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Zr2+ and four equivalent Ta4+ atoms.
DOI: 10.17188/1704936
title: Materials Data on MnZn2Co by Materials Project

description: Zn2CoMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zn2CoMn ribbons oriented in the (0, 1, 0) direction. Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.70 Å. Co is bonded in a linear geometry to two equivalent Zn atoms. Both Co–Zn bond lengths are 2.44 Å. Zn is bonded in a linear geometry to one Mn and one Co atom.
DOI: 10.17188/1704938
title: Materials Data on MnZn2WO6 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: 10.17188/1704940
title: Materials Data on SrTlVO4 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: 10.17188/1704941
title: Materials Data on NpCrH8C2(NO2)4 by Materials Project

description: NpCrC2H8(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NpCrC2H8(NO2)4 ribbons oriented in the (1, 0, 0) direction. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.43 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom.