cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742501
title: Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

description: Ti2OCl6CO2(HSeOCl2)2(SeCl)2(Cl2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules, four chlorine molecules, four chloroselenurane molecules, two HSeOCl2 clusters, and two Ti2OCl6 clusters. In each HSeOCl2 cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.81 Å. The Se–Cl bond length is 2.39 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.92 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ and one Cl1- atom. In each Ti2OCl6 cluster, Ti4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing TiCl3O tetrahedra. The Ti–O bond length is 1.79 Å. There are two shorter (2.19 Å) and one longer (2.21 Å) Ti–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1742502
title: Materials Data on Cr3As by Materials Project

description: Cr3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent As atoms to form distorted CrCr8As4 cuboctahedra that share corners with twelve equivalent CrCr8As4 cuboctahedra, edges with eight equivalent CrCr8As4 cuboctahedra, edges with eight equivalent AsCr12 cuboctahedra, faces with four equivalent AsCr12 cuboctahedra, and faces with ten equivalent CrCr8As4 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.68 Å) Cr–Cr bond lengths. All Cr–As bond lengths are 2.68 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to eight equivalent Cr and four equivalent As atoms. All Cr–As bond lengths are 2.45 Å. As is bonded to twelve Cr atoms to form AsCr12 cuboctahedra that share corners with four equivalent AsCr12 cuboctahedra, edges with eight equivalent AsCr12 cuboctahedra, edges with sixteen equivalent CrCr8As4 cuboctahedra, faces with four equivalent AsCr12 cuboctahedra, and faces with eight equivalent CrCr8As4 cuboctahedra.
DOI: 10.17188/1742504
title: Materials Data on Nd6Ge3S14 by Materials Project

description: Nd6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.12 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.69 Å) and three longer (2.72 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.
DOI: 10.17188/1742505
title: Materials Data on Mn7SnN2 by Materials Project

description: Mn7SnN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent N atoms. All Mn–Mn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.90 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Mn, two equivalent Sn, and two equivalent N atoms. Both Mn–Mn bond lengths are 2.73 Å. Both Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.92 Å. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with four equivalent MnMn12 cuboctahedra, corners with eight equivalent SnMn12 cuboctahedra, faces with two equivalent SnMn12 cuboctahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. Sn is bonded to twelve Mn atoms to form SnMn12 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with eight equivalent MnMn12 cuboctahedra, faces with two equivalent MnMn12 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with four equivalent SnMn12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1742506
title: Materials Data on Li2VOF4 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: 10.17188/1742507
title: Materials Data on V3(SbCl12)2 by Materials Project

description: (VCl4)3(SbCl6)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is zero-dimensional and consists of twelve vanadium(iv) chloride molecules and eight SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1742508
title: Materials Data on Ag4Sn3S8 by Materials Project

description: Ag4Sn3S8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ag–S bond lengths are 2.88 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with five AgS6 octahedra, and edges with five equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ag–S bond distances ranging from 2.62–2.91 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with seven AgS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are four shorter (2.59 Å) and two longer (2.65 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sn4+ atoms to form SAg3Sn3 octahedra that share corners with six equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with nine equivalent SAg3Sn2 square pyramids. In the second S2- site, S2- is bonded to three Ag1+ and two equivalent Sn4+ atoms to form SAg3Sn2 square pyramids that share corners with two equivalent SAg3Sn3 octahedra, corners with seven equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with five equivalent SAg3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.
DOI: 10.17188/1742509
title: Materials Data on Sr4Al6CrO16 by Materials Project

description: Sr4CrAl6O16 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with two equivalent CrO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, and edges with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.93 Å. Cr6+ is bonded to four equivalent O2- atoms to form CrO4 tetrahedra that share corners with eight equivalent SrO8 hexagonal bipyramids. All Cr–O bond lengths are 1.68 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1742511
title: Materials Data on Ti2CuNi by Materials Project

description: Ti2NiCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ti–Ni bond lengths are 2.61 Å. All Ti–Cu bond lengths are 2.65 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1742512
title: Materials Data on Yb3Cu3Te4(ClO2)6 by Materials Project

description: Cu3Yb3(TeO3)4Cl6 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two copper chloride molecules and one Yb3Cu2Te4(O3Cl)4 sheet oriented in the (1, 0, 0) direction. In the Yb3Cu2Te4(O3Cl)4 sheet, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.68 Å. Cu+1.67+ is bonded in a square pyramidal geometry to three O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.45 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Cu–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.98 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+, one Cu+1.67+, and one Te4+ atom to form distorted corner-sharing OYb2CuTe tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+, one Cu+1.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one Cu+1.67+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+1.67+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+1.67+ atom.
DOI: 10.17188/1742514
title: Materials Data on SrAc3 by Materials Project

description: SrAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ac atoms to form SrAc12 cuboctahedra that share corners with six equivalent SrAc12 cuboctahedra, corners with twelve AcSr4Ac8 cuboctahedra, edges with eighteen AcSr4Ac8 cuboctahedra, faces with eight equivalent SrAc12 cuboctahedra, and faces with twelve AcSr4Ac8 cuboctahedra. There are six shorter (4.05 Å) and six longer (4.07 Å) Sr–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Sr and eight Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. There are six shorter (4.01 Å) and two longer (4.14 Å) Ac–Ac bond lengths. In the second Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. In the third Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra.
DOI: 10.17188/1742515
title: Materials Data on In3Cu3SiSe8 by Materials Project

description: Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.
DOI: 10.17188/1742516
title: Materials Data on Ce3AlVS7 by Materials Project

description: Ce3VAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.99 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.98 Å. V2+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are two shorter (2.48 Å) and four longer (2.49 Å) V–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.21–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent V2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Ce3+ and one Al3+ atom to form distorted corner-sharing SCe3Al tetrahedra.
DOI: 10.17188/1742517
title: Materials Data on LiErO3 by Materials Project

description: LiErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.83 Å. Er is bonded to twelve equivalent O atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Er–O bond lengths are 2.58 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Er atoms.
DOI: 10.17188/1742518
title: Materials Data on CeGa2Ni3 by Materials Project

description: CeNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.14 Å) Ce–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.28 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.79 Å) and six longer (3.30 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Ce, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.87 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ce, four equivalent Ni, and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.72 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce, six Ni, and two equivalent Ga atoms.
DOI: 10.17188/1742519
title: Materials Data on Li3V4CuO12 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