cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710780
title: Materials Data on LaSe3 by Materials Project

description: LaSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Se1- atoms to form a mixture of face and corner-sharing LaSe12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.47 Å) La–Se bond lengths. Se1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1710781
title: Materials Data on La2Al2Ge by Materials Project

description: La2Al2Ge crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both La–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.32 Å) La–Ge bond lengths. In the second La site, La is bonded to ten Al and two equivalent Ge atoms to form a mixture of distorted edge and face-sharing LaAl10Ge2 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.30–3.40 Å. Both La–Ge bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six La, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.56 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three Al atoms. Both Al–Al bond lengths are 2.63 Å. Ge is bonded in a 2-coordinate geometry to seven La and two equivalent Al atoms.
DOI: 10.17188/1710782
title: Materials Data on FeOF 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: 10.17188/1710783
title: Materials Data on KCoO2 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: 10.17188/1710786
title: Materials Data on La2InGa by Materials Project

description: La2InGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2InGa ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one In and one Ga atom. The La–In bond length is 3.04 Å. The La–Ga bond length is 2.77 Å. In is bonded in a linear geometry to two equivalent La atoms. Ga is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1710787
title: Materials Data on Mn12O5F19 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: 10.17188/1710788
title: Materials Data on Li2Co2Si2O7 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: 10.17188/1710789
title: Materials Data on Ni3H12C10NO6 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: 10.17188/1710790
title: Materials Data on Nb3Cr8Si by Materials Project

description: Nb3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Cr, and three equivalent Si atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.77–2.86 Å. All Nb–Si bond lengths are 2.95 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.87 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. There are a spread of Nb–Cr bond distances ranging from 2.84–2.89 Å. The Nb–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb3Cr6Si3 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Si atoms to form CrNb4Cr6Si2 cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Si atom to form CrNb5Cr6Si cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 9-coordinate geometry to four Nb and twelve Cr atoms.
DOI: 10.17188/1710791
title: Materials Data on Gd2ZnTe2(SO7)2 by Materials Project

description: Gd2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.59 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. 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 ZnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Zn2+, and one Te4+ atom.
DOI: 10.17188/1710792
title: Materials Data on Cr3B7O13F by Materials Project

description: (Cr3B7O13)2F2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight hydrofluoric acid molecules and one Cr3B7O13 framework. In the Cr3B7O13 framework, Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms.
DOI: 10.17188/1710793
title: Materials Data on La3Cl by Materials Project

description: La3Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Cl atoms. All La–Cl bond lengths are 3.64 Å. In the second La site, La is bonded in a square co-planar geometry to four equivalent Cl atoms. All La–Cl bond lengths are 3.40 Å. Cl is bonded to twelve La atoms to form a mixture of face, edge, and corner-sharing ClLa12 cuboctahedra.
DOI: 10.17188/1710794
title: Materials Data on TaTlWO6 by Materials Project

description: TaWTlO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1710795
title: Materials Data on Li2OsN2 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: 10.17188/1710799
title: Materials Data on CsV2S2O by Materials Project

description: CsV2S2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.63 Å. V+2.50+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing VS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–S bond lengths are 2.61 Å. Both V–O bond lengths are 2.05 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent V+2.50+ atoms. O2- is bonded in a square co-planar geometry to four equivalent V+2.50+ atoms.
DOI: 10.17188/1710800
title: Materials Data on Li4Cr3P4O15 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: 10.17188/1710801
title: Materials Data on Ba3IrF6 by Materials Project

description: Ba3IrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in an octahedral geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.72 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) Ba–F bond lengths. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are four shorter (2.67 Å) and two longer (2.79 Å) Ba–F bond lengths. Ir is bonded in a distorted linear geometry to four F atoms. There are two shorter (2.11 Å) and two longer (2.65 Å) Ir–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to three Ba and one Ir atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F is bonded in a 4-coordinate geometry to three Ba and one Ir atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms.
DOI: 10.17188/1710802
title: Materials Data on HfSbPd by Materials Project

description: HfPdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Sb atoms. There are a spread of Hf–Pd bond distances ranging from 3.08–3.22 Å. There are a spread of Hf–Sb bond distances ranging from 2.95–3.09 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. There are three shorter (2.66 Å) and one longer (2.73 Å) Pd–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pd atoms.
DOI: 10.17188/1710803
title: Materials Data on Y2ZnS4 by Materials Project

description: Y2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four YS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Y–S bond distances ranging from 2.73–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with eight YS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent YS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Y–S bond distances ranging from 2.74–2.78 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six YS6 octahedra and edges with three YS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Zn–S bond distances ranging from 2.31–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Zn2+ atom to form distorted corner-sharing SY3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Y3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Y3+ and one Zn2+ atom.
DOI: 10.17188/1710804
title: Materials Data on FeNi2Ge by Materials Project

description: Ni2FeGe is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Ni and four equivalent Ge atoms to form FeNi8Ge4 cuboctahedra that share corners with twelve equivalent FeNi8Ge4 cuboctahedra, edges with eight equivalent GeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe4Ni4Ge4 cuboctahedra, faces with four equivalent GeFe4Ni8 cuboctahedra, faces with six equivalent FeNi8Ge4 cuboctahedra, and faces with eight equivalent NiFe4Ni4Ge4 cuboctahedra. All Fe–Ni bond lengths are 2.54 Å. All Fe–Ge bond lengths are 2.49 Å. Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Ge atoms to form NiFe4Ni4Ge4 cuboctahedra that share corners with twelve equivalent NiFe4Ni4Ge4 cuboctahedra, edges with eight equivalent FeNi8Ge4 cuboctahedra, edges with eight equivalent NiFe4Ni4Ge4 cuboctahedra, edges with eight equivalent GeFe4Ni8 cuboctahedra, faces with four equivalent FeNi8Ge4 cuboctahedra, faces with four equivalent GeFe4Ni8 cuboctahedra, and faces with ten equivalent NiFe4Ni4Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. All Ni–Ge bond lengths are 2.54 Å. Ge is bonded to four equivalent Fe and eight equivalent Ni atoms to form GeFe4Ni8 cuboctahedra that share corners with twelve equivalent GeFe4Ni8 cuboctahedra, edges with eight equivalent FeNi8Ge4 cuboctahedra, edges with sixteen equivalent NiFe4Ni4Ge4 cuboctahedra, faces with four equivalent FeNi8Ge4 cuboctahedra, faces with six equivalent GeFe4Ni8 cuboctahedra, and faces with eight equivalent NiFe4Ni4Ge4 cuboctahedra.
DOI: 10.17188/1710805
title: Materials Data on Fe3Co3Ge2 by Materials Project

description: (FeCo)3Ge2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Co and four Ge atoms. There are one shorter (2.41 Å) and three longer (2.43 Å) Fe–Co bond lengths. There are one shorter (2.44 Å) and three longer (2.51 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Co and four Ge atoms. There are a spread of Fe–Co bond distances ranging from 2.42–2.87 Å. There are one shorter (2.41 Å) and three longer (2.48 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a 8-coordinate geometry to seven Co and four Ge atoms. There are a spread of Fe–Co bond distances ranging from 2.53–2.80 Å. There are three shorter (2.47 Å) and one longer (2.56 Å) Fe–Ge bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to five Fe, three equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.55 Å. There are three shorter (2.77 Å) and three longer (2.92 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to seven Fe, one Co, and six Ge atoms. The Co–Co bond length is 2.52 Å. There are three shorter (2.82 Å) and three longer (2.93 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a 4-coordinate geometry to six Fe, four Co, and four Ge atoms. There are three shorter (2.45 Å) and one longer (2.50 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to five Fe and nine Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to seven Fe and seven Co atoms.
DOI: 10.17188/1710806
title: Materials Data on Ba2ErGaTe5 by Materials Project

description: Ba2ErGaTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–4.04 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with two equivalent ErTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Er–Te bond distances ranging from 3.00–3.26 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and edges with two equivalent ErTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.76 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Er3+ atom to form TeBa4Er square pyramids that share corners with two equivalent TeBa3Er2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with three equivalent TeBa3Er2Ga octahedra, edges with four TeBa4Er square pyramids, and edges with three equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted TeBa3Er2 trigonal bipyramids that share corners with two equivalent TeBa3Er2Ga octahedra, corners with six TeBa4Er square pyramids, edges with three equivalent TeBa3Er2Ga octahedra, edges with four TeBa4Er square pyramids, and edges with two equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Er3+, and one Ga3+ atom to form distorted TeBa3Er2Ga octahedra that share corners with six TeBa4Er square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with two equivalent TeBa3Er2Ga octahedra, edges with three equivalent TeBa4Er square pyramids, edges with three equivalent TeBa3Er2 trigonal bipyramids, and a faceface with one TeBa4Ga square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted TeBa4Ga square pyramids that share corners with four equivalent TeBa3Er2Ga octahedra, corners with four equivalent TeBa4Er square pyramids, corners with four equivalent TeBa3Er2 trigonal bipyramids, edges with four TeBa4Er square pyramids, an edgeedge with one TeBa3Er2 trigonal bipyramid, and a faceface with one TeBa3Er2Ga octahedra. The corner-sharing octahedra tilt angles range from 40–66°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Er3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1710807
title: Materials Data on LiEuGe2 by Materials Project

description: LiEuGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Eu and five Ge atoms. There are two shorter (3.55 Å) and two longer (3.57 Å) Li–Eu bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.75 Å. Eu is bonded in a 6-coordinate geometry to four equivalent Li and nine Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.15–3.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Li, four equivalent Eu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Eu, and two equivalent Ge atoms.
DOI: 10.17188/1710808
title: Materials Data on Co3Pb3N5 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