cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726800
title: Materials Data on CaNp by Materials Project

description: CaNp is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ca and six equivalent Np atoms to form CaCa6Np6 cuboctahedra that share corners with twelve CaCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, edges with twelve equivalent NpCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with twelve equivalent NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Np atoms to form CaCa6Np6 cuboctahedra that share corners with five equivalent NpCa6Np10 cuboctahedra, corners with twelve CaCa6Np6 cuboctahedra, edges with ten NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with fifteen NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. In the third Ca site, Ca is bonded to six equivalent Ca and six Np atoms to form CaCa6Np6 cuboctahedra that share corners with five equivalent NpCa6Np10 cuboctahedra, corners with twelve CaCa6Np6 cuboctahedra, edges with ten NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, faces with six equivalent CaCa6Np6 cuboctahedra, and faces with fifteen NpCa6Np6 cuboctahedra. All Ca–Ca bond lengths are 3.39 Å. All Ca–Np bond lengths are 3.69 Å. There are two inequivalent Np sites. In the first Np site, Np is bonded to six Ca and six equivalent Np atoms to form NpCa6Np6 cuboctahedra that share corners with twelve NpCa6Np6 cuboctahedra, edges with twelve CaCa6Np6 cuboctahedra, edges with twelve NpCa6Np6 cuboctahedra, faces with six equivalent NpCa6Np6 cuboctahedra, and faces with twelve CaCa6Np6 cuboctahedra. All Np–Np bond lengths are 3.39 Å. In the second Np site, Np is bonded to six Ca and ten equivalent Np atoms to form NpCa6Np10 cuboctahedra that share corners with ten CaCa6Np6 cuboctahedra, corners with twelve NpCa6Np6 cuboctahedra, edges with eight CaCa6Np6 cuboctahedra, edges with sixteen NpCa6Np6 cuboctahedra, faces with sixteen equivalent NpCa6Np10 cuboctahedra, and faces with eighteen CaCa6Np6 cuboctahedra. There are a spread of Np–Np bond distances ranging from 3.39–6.78 Å.
DOI: 10.17188/1726801
title: Materials Data on MgZnS2 by Materials Project

description: ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent MgS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Mg2+ and two equivalent Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra.
DOI: 10.17188/1726802
title: Materials Data on BaAuCl by Materials Project

description: BaAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted face and corner-sharing BaAu6Cl4 tetrahedra. All Ba–Au bond lengths are 3.70 Å. All Ba–Cl bond lengths are 3.21 Å. Au1- is bonded to six equivalent Ba2+ atoms to form distorted AuBa6 octahedra that share corners with six equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, edges with twelve equivalent AuBa6 octahedra, and faces with four equivalent ClBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, and faces with four equivalent AuBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1726803
title: Materials Data on Cu2AsO5 by Materials Project

description: Cu2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–O bond distances ranging from 1.84–2.03 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.41 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.50+ and one As5+ atom.
DOI: 10.17188/1726804
title: Materials Data on Li2AgBi by Materials Project

description: Li2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Bi atoms. All Li–Ag bond lengths are 2.92 Å. All Li–Bi bond lengths are 2.92 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1726805
title: Materials Data on Sc7Cr5Ge9 by Materials Project

description: Sc7Cr5Ge9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to two equivalent Cr and seven Ge atoms. Both Sc–Cr bond lengths are 2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.85–3.20 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.61–2.99 Å. In the third Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share an edgeedge with one ScGe7 pentagonal bipyramid and faces with two equivalent ScCrGe6 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.63–2.97 Å. In the fourth Sc site, Sc is bonded to one Cr and six Ge atoms to form distorted ScCrGe6 pentagonal bipyramids that share an edgeedge with one ScCrGe6 pentagonal bipyramid and faces with two equivalent ScGe7 pentagonal bipyramids. The Sc–Cr bond length is 2.77 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to three Sc, four equivalent Cr, and four Ge atoms. All Cr–Cr bond lengths are 2.70 Å. There are two shorter (2.48 Å) and two longer (2.57 Å) Cr–Ge bond lengths. In the second Cr site, Cr is bonded in a 6-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.53–2.81 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, two equivalent Cr, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the sixth Ge site, Ge is bonded in a 11-coordinate geometry to three Sc, six Cr, and two equivalent Ge atoms.
DOI: 10.17188/1726806
title: Materials Data on Zn3Co2(Si2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726808
title: Materials Data on FeOF by Materials Project

description: FeOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.94 Å. There are one shorter (2.12 Å) and two longer (2.13 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1726809
title: Materials Data on Pd5(N9Cl5)2 by Materials Project

description: Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two Pd(NCl)4 sheets oriented in the (0, 0, 1) direction and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 sheet, Pd+3.20+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are two shorter (1.97 Å) and two longer (2.23 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.72 Å. Cl1- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded to four equivalent N+0.33- atoms to form distorted corner-sharing PdN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. All Pd–N bond lengths are 1.97 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded to five N+0.33- and one Cl1- atom to form corner-sharing PdN5Cl octahedra. There are a spread of Pd–N bond distances ranging from 1.94–2.06 Å. The Pd–Cl bond length is 2.45 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a single-bond geometry to one Pd+3.20+ atom.
DOI: 10.17188/1726810
title: Materials Data on Li3CrPCO7 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: 10.17188/1726811
title: Materials Data on NbTc2Mo by Materials Project

description: NbMoTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMoTc2 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.26 Å. Mo2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Mo–Tc bond lengths are 2.25 Å. Tc3- is bonded in a linear geometry to one Nb4+ and one Mo2+ atom.
DOI: 10.17188/1726812
title: Materials Data on ErPaO4 by Materials Project

description: PaErO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.35 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr2Pa2 tetrahedra.
DOI: 10.17188/1726813
title: Materials Data on Fe3F by Materials Project

description: Fe3F is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a 12-coordinate geometry to eight equivalent Fe and four equivalent F atoms. All Fe–Fe bond lengths are 2.72 Å. All Fe–F bond lengths are 2.72 Å. F is bonded to twelve equivalent Fe atoms to form a mixture of corner and face-sharing FFe12 cuboctahedra.
DOI: 10.17188/1726814
title: Materials Data on K2MnP2O7 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: 10.17188/1726815
title: Materials Data on SmSiPd by Materials Project

description: SmPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 2.99–3.15 Å. There are a spread of Sm–Si bond distances ranging from 3.12–3.29 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.00–3.15 Å. In the third Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 2.96–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.28 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Sm2+ and three Si4- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three equivalent Sm2+ and three equivalent Si4- atoms. There are two shorter (2.54 Å) and one longer (2.61 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to four Sm2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.56–2.90 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+, three Pd2+, and one Si4- atom.
DOI: 10.17188/1726816
title: Materials Data on Pr2Ga12Pd by Materials Project

description: Pr2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.21–3.39 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.56 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.47 Å) and four longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Pd, and two equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to one Pr and three Ga atoms. The Ga–Ga bond length is 2.58 Å.
DOI: 10.17188/1726817
title: Materials Data on Tl2Fe2(SO4)3 by Materials Project

description: Fe2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.52 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Tl1+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, three Tl1+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom.
DOI: 10.17188/1726818
title: Materials Data on Cd4Ge(SeS)3 by Materials Project

description: Cd4Ge(SeS)3 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with six CdSe3S tetrahedra, and corners with two equivalent CdSe2S2 trigonal pyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.71 Å. The Cd–S bond length is 2.66 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are two shorter (2.68 Å) and one longer (2.75 Å) Cd–Se bond lengths. The Cd–S bond length is 2.60 Å. In the third Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form distorted CdSe2S2 trigonal pyramids that share corners with two equivalent GeSeS3 tetrahedra and corners with eight CdSe3S tetrahedra. There are one shorter (2.69 Å) and one longer (2.72 Å) Cd–Se bond lengths. There are one shorter (2.59 Å) and one longer (2.74 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to two Se2- and two S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent GeSeS3 tetrahedra, corners with five CdSe3S tetrahedra, and corners with three equivalent CdSe2S2 trigonal pyramids. There are one shorter (2.69 Å) and one longer (2.73 Å) Cd–Se bond lengths. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–S bond lengths. Ge4+ is bonded to one Se2- and three S2- atoms to form GeSeS3 tetrahedra that share corners with six CdSe3S tetrahedra and corners with two equivalent CdSe2S2 trigonal pyramids. The Ge–Se bond length is 2.37 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Ge–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom.
DOI: 10.17188/1726819
title: Materials Data on BaCdHg2 by Materials Project

description: BaHg2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaHg2Cd ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.66 Å. Hg is bonded in a linear geometry to one Ba and one Cd atom. The Hg–Cd bond length is 3.10 Å. Cd is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1726820
title: Materials Data on Ho3Co4Ge13 by Materials Project

description: Ho3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Ho–Co bond lengths are 3.11 Å. There are four shorter (3.09 Å) and eight longer (3.10 Å) Ho–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ho, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.71–3.01 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.