cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280012
title: Materials Data on La5Ti4FeO17 by Materials Project

description: La5Ti4FeO17 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.78 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.78 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.85–2.07 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Ti4+ atoms.
DOI: 10.17188/1280018
title: Materials Data on Ba2CaCr2CuF14 (SG:15) 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: 10.17188/1280019
title: Materials Data on Ag2Mo2O7 (SG:14) 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: 10.17188/1280020
title: Materials Data on Ce4Te3N2 by Materials Project

description: Ce4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Ce–N bond lengths. There are a spread of Ce–Te bond distances ranging from 3.32–3.50 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Ce–N bond lengths are 2.32 Å. There are a spread of Ce–Te bond distances ranging from 3.14–3.44 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Ce–N bond lengths are 2.34 Å. There are two shorter (3.24 Å) and two longer (3.27 Å) Ce–Te bond lengths. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent TeCe6 octahedra, an edgeedge with one TeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ce3+ atoms to form distorted TeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent TeCe6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.
DOI: 10.17188/1280022
title: Materials Data on Na4Pu(MoO4)4 by Materials Project

description: Na4Pu(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.37 Å) Pu–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pu4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pu4+, and one Mo6+ atom.
DOI: 10.17188/1280023
title: Materials Data on LiDy(PO3)4 by Materials Project

description: LiDyP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1280024
title: Materials Data on Dy2(GePt3)3 by Materials Project

description: Dy2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Dy–Pt bond distances ranging from 2.97–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Dy3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.88 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Dy3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.70 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Dy3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.73 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two Ge4+ atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.
DOI: 10.17188/1280026
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.36 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms.
DOI: 10.17188/1280027
title: Materials Data on BaWO4 by Materials Project

description: BaWO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.80 Å. W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.85–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OBa3W tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1280028
title: Materials Data on Cr3AuO8 by Materials Project

description: Cr3AuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Cr–O bond length. Au5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.67+ and one Au5+ atom.
DOI: 10.17188/1280029
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Pb2+ atoms to form distorted edge-sharing OPb2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.
DOI: 10.17188/1280030
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1280031
title: Materials Data on EuMn4(CuO4)3 by Materials Project

description: EuMn4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Eu–O bond lengths are 2.62 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. O2- is bonded in a 3-coordinate geometry to one Eu3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1280033
title: Materials Data on Na5Co2O5 (SG:15) 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: 10.17188/1280035
title: Materials Data on Fe13Co3 by Materials Project

description: Fe13Co3 is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Co atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.47 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1280036
title: Materials Data on InAs by Materials Project

description: InAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five As3- atoms to form distorted InAs5 trigonal bipyramids that share corners with five equivalent InAs5 trigonal bipyramids, edges with four equivalent InAs6 octahedra, and edges with four equivalent InAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.84–3.07 Å. In the second In3+ site, In3+ is bonded to six As3- atoms to form InAs6 octahedra that share corners with four equivalent InAs6 octahedra, edges with four equivalent InAs6 octahedra, and edges with eight equivalent InAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–As bond distances ranging from 2.86–3.15 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five In3+ and one As3- atom. The As–As bond length is 2.53 Å. In the second As3- site, As3- is bonded to six In3+ atoms to form a mixture of edge and corner-sharing AsIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1280037
title: Materials Data on Nd3CuSiSe7 by Materials Project

description: Nd3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.26 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.30 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1280038
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the second Si4+ site, Si4+ is bonded to six N3- atoms to form SiN6 octahedra that share corners with eight SiN6 octahedra, corners with four equivalent SiN4 tetrahedra, edges with two equivalent SiN6 octahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–N bond distances ranging from 1.87–2.12 Å. In the third Si4+ site, Si4+ is bonded to six N3- atoms to form SiN6 octahedra that share corners with four equivalent SiN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four SiN6 octahedra, and edges with two equivalent SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–N bond distances ranging from 1.85–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form corner-sharing NSi4 tetrahedra. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Si4+ atoms.
DOI: 10.17188/1280039
title: Materials Data on Ge3N4 by Materials Project

description: Ge3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing GeN4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ge–N bond distances ranging from 1.82–1.91 Å. In the second Ge4+ site, Ge4+ is bonded to six N3- atoms to form distorted GeN6 octahedra that share corners with eight GeN6 octahedra, corners with four equivalent GeN4 trigonal pyramids, edges with two equivalent GeN6 octahedra, and an edgeedge with one GeN4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ge–N bond distances ranging from 1.98–2.30 Å. In the third Ge4+ site, Ge4+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with four equivalent GeN6 octahedra, corners with two equivalent GeN4 trigonal pyramids, edges with four GeN6 octahedra, and edges with two equivalent GeN4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (1.97 Å) and four longer (2.07 Å) Ge–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ge4+ atoms to form corner-sharing NGe4 tetrahedra. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge4+ atoms.
DOI: 10.17188/1280040
title: Materials Data on CsCr3O8 (SG:62) 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