cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758361
title: Materials Data on KVPO4F 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: 10.17188/1758362
title: Materials Data on ZnCu2SiTe4 by Materials Project

description: Cu2ZnSiTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent SiTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent SiTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Si–Te bond lengths are 2.59 Å. Te2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing TeZnCu2Si tetrahedra.
DOI: 10.17188/1758363
title: Materials Data on Cs2O3 by Materials Project

description: Cs2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All Cs–O bond lengths are 3.28 Å. In the second Cs site, Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.32 Å. O is bonded in a distorted linear geometry to six Cs atoms.
DOI: 10.17188/1758364
title: Materials Data on USnPt2 by Materials Project

description: UPt2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded to six equivalent Pt atoms to form edge-sharing UPt6 octahedra. All U–Pt bond lengths are 2.83 Å. Pt is bonded in a 6-coordinate geometry to three equivalent U and three equivalent Sn atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Pt–Sn bond lengths. Sn is bonded in a 6-coordinate geometry to six equivalent Pt atoms.
DOI: 10.17188/1758365
title: Materials Data on NaLa(MoO4)2 by Materials Project

description: NaLa(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.54 Å) La–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom.
DOI: 10.17188/1758367
title: Materials Data on PaInTc2 by Materials Project

description: PaTc2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.90 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent In3+ atoms. All Tc–In bond lengths are 2.90 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1758368
title: Materials Data on Yb(CuSe)3 by Materials Project

description: Yb(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent YbSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Yb–Se bond lengths are 2.91 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent YbSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent YbSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1758369
title: Materials Data on SiBiO4 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: 10.17188/1758370
title: Materials Data on MnTlPd2 by Materials Project

description: MnPd2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Tl ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Mn and one Tl atom. The Pd–Tl bond length is 2.64 Å. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1758371
title: Materials Data on In10CuAgS16 by Materials Project

description: AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.39 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one AgS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.72 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All In–S bond lengths are 2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.
DOI: 10.17188/1758372
title: Materials Data on MgU2Si2O17 by Materials Project

description: MgU2Si2O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra. There are two shorter (1.91 Å) and four longer (2.10 Å) Mg–O bond lengths. U is bonded in a 5-coordinate geometry to five O atoms. There are two shorter (1.81 Å) and three longer (2.25 Å) U–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a linear geometry to one Mg and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one U and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. There is one shorter (1.35 Å) and one longer (1.73 Å) O–O bond length. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms.
DOI: 10.17188/1758373
title: Materials Data on HfBi3 by Materials Project

description: HfBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Bi atoms to form HfBi12 cuboctahedra that share corners with four equivalent HfBi12 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with sixteen equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with eight equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.51 Å) Hf–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Hf and eight Bi atoms to form distorted BiHf4Bi8 cuboctahedra that share corners with twelve equivalent BiHf4Bi8 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with eight equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with ten equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.51 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Bi atoms.
DOI: 10.17188/1758376
title: Materials Data on Li4MnOF4 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: 10.17188/1758377
title: Materials Data on CaO2 by Materials Project

description: CaO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.42 Å) and two longer (2.45 Å) Ca–O bond lengths. O is bonded to four equivalent Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.
DOI: 10.17188/1758379
title: Materials Data on Gd2(Al3Rh)3 by Materials Project

description: Gd2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Gd–Al bond distances ranging from 3.06–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Gd and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Rh atoms.
DOI: 10.17188/1758380
title: Materials Data on Sm2Ta2O9 by Materials Project

description: Sm2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.60 Å. Ta is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Sm and two equivalent Ta atoms to form a mixture of distorted corner and edge-sharing OSm2Ta2 trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Sm atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sm and two equivalent Ta atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three equivalent Sm and one Ta atom.
DOI: 10.17188/1758381
title: Materials Data on Yb2MgTiO6 by Materials Project

description: MgYb2TiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Yb3+, and one Ti4+ atom to form distorted corner-sharing OYb2MgTi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Yb3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Yb3+, and one Ti4+ atom.
DOI: 10.17188/1758382
title: Materials Data on CaFe(SiO3)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: 10.17188/1758383
title: Materials Data on Pu4Ni by Materials Project

description: Pu4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pu4Ni clusters. Pu is bonded in a single-bond geometry to one Ni atom. The Pu–Ni bond length is 2.52 Å. Ni is bonded in a tetrahedral geometry to four equivalent Pu atoms.
DOI: 10.17188/1758384
title: Materials Data on Mg2Mn2(SiO4)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: 10.17188/1758385
title: Materials Data on V3Cu2Sb(PO4)6 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: 10.17188/1758388
title: Materials Data on Zn3P2(HO2)4 by Materials Project

description: (Zn3P2HO8)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one Zn3P2HO8 framework. In the Zn3P2HO8 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to one H and two equivalent O2- atoms. The Zn–H bond length is 1.55 Å. Both Zn–O bond lengths are 1.86 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1758389
title: Materials Data on SnMoH6(CO2)2 by Materials Project

description: MoSnH6(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent SnC2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. Sn4+ is bonded to two C4- and four O2- atoms to form SnC2O4 octahedra that share corners with four equivalent MoO4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sn4+ atom.
DOI: 10.17188/1758390
title: Materials Data on U2In8Rh by Materials Project

description: U2RhIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve In atoms to form UIn12 cuboctahedra that share corners with eight equivalent UIn12 cuboctahedra, edges with twelve InU4In8 cuboctahedra, faces with five equivalent UIn12 cuboctahedra, and faces with eight InU4In8 cuboctahedra. There are a spread of U–In bond distances ranging from 3.24–3.30 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent U and eight In atoms to form distorted InU4In8 cuboctahedra that share corners with four equivalent InU4In8 cuboctahedra, edges with eight equivalent UIn12 cuboctahedra, edges with eight equivalent InU4In8 cuboctahedra, faces with four equivalent UIn12 cuboctahedra, and faces with twelve InU4In8 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.30 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the third In site, In is bonded to four equivalent U and eight In atoms to form InU4In8 cuboctahedra that share corners with eight equivalent InU4In8 cuboctahedra, edges with four equivalent UIn12 cuboctahedra, edges with eight equivalent InU4In8 cuboctahedra, faces with four equivalent UIn12 cuboctahedra, and faces with nine InU4In8 cuboctahedra.
DOI: 10.17188/1758391
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.81 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.76 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.82 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.