cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687538
title: Materials Data on CePuFe4 by Materials Project

description: PuCeFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Pu–Ce bond lengths are 3.03 Å. All Pu–Fe bond lengths are 2.90 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 2.90 Å. Fe is bonded to three equivalent Pu, three equivalent Ce, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeCe3Pu3Fe6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1687539
title: Materials Data on Ho2Al3Co14 by Materials Project

description: Ho2Co14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.19 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Co and six equivalent Al atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.12 Å. All Ho–Al bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Ho, ten Co, and three equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.69 Å. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Ho, eight Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.58 Å. Both Co–Al bond lengths are 2.42 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ho, seven Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.36 Å. Both Co–Al bond lengths are 2.44 Å. Al is bonded in a 12-coordinate geometry to two equivalent Ho and ten Co atoms.
DOI: 10.17188/1687540
title: Materials Data on Y4ScSi10 by Materials Project

description: Y4ScSi10 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Si atoms to form YSi12 cuboctahedra that share edges with six equivalent YSi12 cuboctahedra, edges with six equivalent ScSi12 cuboctahedra, a faceface with one ScSi12 cuboctahedra, and faces with seven YSi12 cuboctahedra. All Y–Si bond lengths are 3.10 Å. In the second Y site, Y is bonded to twelve Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.10 Å) Y–Si bond lengths. Sc is bonded to twelve equivalent Si atoms to form ScSi12 cuboctahedra that share edges with twelve equivalent YSi12 cuboctahedra, faces with two equivalent YSi12 cuboctahedra, and faces with six equivalent ScSi12 cuboctahedra. All Sc–Si bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y, three equivalent Sc, and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Y and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å.
DOI: 10.17188/1687541
title: Materials Data on Rb2TaF7 by Materials Project

description: Rb2TaF7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.88 Å) and two longer (2.90 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, and faces with four equivalent TaF7 pentagonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.98–3.11 Å. Ta5+ is bonded to seven F1- atoms to form distorted TaF7 pentagonal bipyramids that share faces with four equivalent RbF12 cuboctahedra. There are a spread of Ta–F bond distances ranging from 1.97–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ta5+ atom.
DOI: 10.17188/1687543
title: Materials Data on Sc2ZnIn by Materials Project

description: Sc2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2ZnIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Zn and one In atom. The Sc–Zn bond length is 2.86 Å. The Sc–In bond length is 2.92 Å. Zn is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1687544
title: Materials Data on NdAg(WO4)2 by Materials Project

description: NdAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.23 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1687545
title: Materials Data on Yb(FeSb3)4 by Materials Project

description: YbFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent Sb+1.25- atoms to form YbSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Yb–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent YbSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.
DOI: 10.17188/1687546
title: Materials Data on ZnCdSb2 by Materials Project

description: ZnCdSb2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to four Sb2- atoms to form distorted CdSb4 tetrahedra that share corners with four equivalent ZnSb4 tetrahedra, corners with six equivalent CdSb4 tetrahedra, and an edgeedge with one ZnSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.80–3.12 Å. Zn2+ is bonded to four Sb2- atoms to form distorted ZnSb4 tetrahedra that share corners with four equivalent CdSb4 tetrahedra, corners with six equivalent ZnSb4 tetrahedra, and an edgeedge with one CdSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–3.04 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Cd2+, one Zn2+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Cd2+, three equivalent Zn2+, and one Sb2- atom.
DOI: 10.17188/1687547
title: Materials Data on Ca2GdTaO6 by Materials Project

description: Ca2GdTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.03 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Gd–O bond distances ranging from 2.28–2.32 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Gd3+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Gd3+, and one Ta5+ atom to form distorted corner-sharing OCa2GdTa tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Gd3+, and one Ta5+ atom.
DOI: 10.17188/1687548
title: Materials Data on FePO5 by Materials Project

description: (Fe3P3O14)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Fe3P3O14 framework. In the Fe3P3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1687550
title: Materials Data on Hg2SN(ClO)3 by Materials Project

description: Hg2NS(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.44–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent O2- and two Cl1- atoms. Both Hg–O bond lengths are 2.95 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Hg–Cl bond lengths. N1- is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 3.01–3.23 Å. S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent N1-, and one S6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1687551
title: Materials Data on Li2Cr2NiO6 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: 10.17188/1687553
title: Materials Data on MoN by Materials Project

description: MoN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Mo–N bond lengths are 2.19 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids.
DOI: 10.17188/1687554
title: Materials Data on Y3Rh by Materials Project

description: Y3Rh is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 2-coordinate geometry to three equivalent Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.35 Å. Rh is bonded in a 6-coordinate geometry to eight Y atoms.
DOI: 10.17188/1687555
title: Materials Data on TbHSO5 by Materials Project

description: TbHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.74 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Tb3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom.
DOI: 10.17188/1687556
title: Materials Data on TlBiF4 by Materials Project

description: TlBiF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.86 Å. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Bi–F bond lengths are 2.41 Å. F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing FTl2Bi2 tetrahedra.
DOI: 10.17188/1687558
title: Materials Data on MgSO8 by Materials Project

description: MgSO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All S–O bond lengths are 1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a linear geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1687559
title: Materials Data on KSnN3 by Materials Project

description: KSnN3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KSnN3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six equivalent N+1.67- atoms. There are three shorter (2.81 Å) and three longer (3.15 Å) K–N bond lengths. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent N+1.67- atoms. All Sn–N bond lengths are 2.15 Å. N+1.67- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1687560
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one O2 ribbon oriented in the (0, 1, 0) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.52 Å.
DOI: 10.17188/1687561
title: Materials Data on BaTe3O7 by Materials Project

description: BaTe3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.17 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms.
DOI: 10.17188/1687563
title: Materials Data on Li2CuO2 by Materials Project

description: Li2CuO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1687564
title: Materials Data on TiGaCu by Materials Project

description: CuGaTi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to two equivalent Ti, six equivalent Cu, and six equivalent Ga atoms. There are one shorter (2.63 Å) and one longer (2.91 Å) Ti–Ti bond lengths. There are three shorter (2.79 Å) and three longer (2.80 Å) Ti–Cu bond lengths. There are three shorter (2.81 Å) and three longer (2.93 Å) Ti–Ga bond lengths. Cu is bonded in a 11-coordinate geometry to six equivalent Ti, three equivalent Cu, and two equivalent Ga atoms. All Cu–Cu bond lengths are 2.47 Å. There are one shorter (2.64 Å) and one longer (2.90 Å) Cu–Ga bond lengths. Ga is bonded in a 11-coordinate geometry to six equivalent Ti, two equivalent Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.48 Å.
DOI: 10.17188/1687565
title: Materials Data on Ta4Co4Si7 by Materials Project

description: Ta4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.64–2.82 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.83 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+2.86- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.35 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ta3+, four equivalent Co2+, and one Si+2.86- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si+2.86- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ta3+ and four equivalent Co2+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ta3+ and four equivalent Co2+ atoms.