cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656031
title: Materials Data on K2U(MoO4)3 by Materials Project

description: K2U(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.76 Å) and two longer (1.85 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U4+, and one Mo6+ atom.
DOI: 10.17188/1656032
title: Materials Data on CsH2SNO3 by Materials Project

description: CsNH2SO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.52 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one S2- atom. Both N–H bond lengths are 1.02 Å. The N–S bond length is 1.71 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom.
DOI: 10.17188/1656033
title: Materials Data on LiAl(PS3)2 by Materials Project

description: LiAl(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAl(PS3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent AlS6 octahedra. There are a spread of Li–S bond distances ranging from 2.67–2.71 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.43–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom.
DOI: 10.17188/1656034
title: Materials Data on Er2Cr2C3 by Materials Project

description: Er2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Er–C bond distances ranging from 2.43–2.60 Å. Cr3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Er3+ and two equivalent Cr3+ atoms to form edge-sharing CEr4Cr2 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Er3+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1656035
title: Materials Data on Ti2CuIr by Materials Project

description: Ti2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms. All Ti–Ir bond lengths are 2.68 Å. All Ti–Cu bond lengths are 2.68 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1656036
title: Materials Data on V2O3F 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: 10.17188/1656037
title: Materials Data on YCr4(CuO4)3 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: 10.17188/1656039
title: Materials Data on K by Materials Project

description: K is Hg_xSn-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K is bonded to eight equivalent K atoms to form a mixture of corner and edge-sharing KK8 hexagonal bipyramids. There are four shorter (4.43 Å) and four longer (4.53 Å) K–K bond lengths.
DOI: 10.17188/1656040
title: Materials Data on Ba2Y by Materials Project

description: YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.
DOI: 10.17188/1656041
title: Materials Data on LiMn2(PO5)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: 10.17188/1656042
title: Materials Data on K by Materials Project

description: K is alpha-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven equivalent K atoms. There are a spread of K–K bond distances ranging from 4.42–4.49 Å.
DOI: 10.17188/1656043
title: Materials Data on Li3SbF6 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: 10.17188/1656044
title: Materials Data on LiCo2(PO4)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: 10.17188/1656045
title: Materials Data on Pr5Ga3 by Materials Project

description: Pr5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.25–3.39 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Pr and four equivalent Ga atoms. Both Pr–Pr bond lengths are 2.91 Å. All Pr–Ga bond lengths are 3.20 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Pr atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Pr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å.
DOI: 10.17188/1656046
title: Materials Data on UVH3O7 by Materials Project

description: UVH3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.61–1.94 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U6+ and two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1656048
title: Materials Data on Y2Mo(SeO4)3 by Materials Project

description: Y2MoSe3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.48 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.38 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Se4+ atom.
DOI: 10.17188/1656049
title: Materials Data on Nd(Cd10Ni)2 by Materials Project

description: Nd(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.47 Å) Nd–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdNdCd10Ni cuboctahedra, and faces with six equivalent CdNdCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Nd, one Ni, and ten Cd atoms to form distorted CdNdCd10Ni cuboctahedra that share corners with fifteen equivalent CdNdCd10Ni cuboctahedra, edges with two equivalent CdNdCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdNdCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.36 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Nd and twelve equivalent Cd atoms.
DOI: 10.17188/1656050
title: Materials Data on GaN 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: 10.17188/1656051
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe6Mg6 cuboctahedra, and faces with thirteen equivalent MgCe3Mg9 cuboctahedra. There are six shorter (3.14 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.45 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen equivalent MgCe3Mg9 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å.
DOI: 10.17188/1656052
title: Materials Data on Li3CoOF3 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: 10.17188/1656053
title: Materials Data on Mn2V3(AgO4)3 by Materials Project

description: V3Mn2(AgO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.76 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.62 Å) Ag–O bond lengths. O2- is bonded in a 4-coordinate geometry to one V5+, one Mn3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1656054
title: Materials Data on MgTi2Zn2(PO5)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: 10.17188/1656055
title: Materials Data on Sc3Ni11Ge4 by Materials Project

description: Sc3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–2.95 Å. There are one shorter (2.75 Å) and four longer (3.01 Å) Sc–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.67 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Ge atoms. There are two shorter (2.49 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.29 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of distorted face and corner-sharing GeSc4Ni8 cuboctahedra.
DOI: 10.17188/1656056
title: Materials Data on Li4Co2(PO4)3 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: 10.17188/1656058
title: Materials Data on MnSiNi by Materials Project

description: MnNiSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 4-coordinate geometry to four equivalent Ni2+ and six equivalent Si4- atoms. All Mn–Ni bond lengths are 2.37 Å. All Mn–Si bond lengths are 2.73 Å. Ni2+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Si4- atoms. All Ni–Si bond lengths are 2.37 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Mn2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1656059
title: Materials Data on Th2NCl2 by Materials Project

description: Th2NCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2NCl2 cluster. Th is bonded in a linear geometry to one N and one Cl atom. The Th–N bond length is 2.08 Å. The Th–Cl bond length is 2.57 Å. N is bonded in a linear geometry to two equivalent Th atoms. Cl is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1656060
title: Materials Data on Co4Ge by Materials Project

description: Co4Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to nine Co and three equivalent Ge atoms to form CoCo9Ge3 cuboctahedra that share corners with twelve CoCo9Ge3 cuboctahedra, edges with six equivalent GeCo6Ge6 cuboctahedra, edges with eighteen CoCo9Ge3 cuboctahedra, faces with six equivalent GeCo6Ge6 cuboctahedra, and faces with twelve CoCo9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.62 Å) Co–Co bond lengths. All Co–Ge bond lengths are 2.51 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.62 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. Ge is bonded to six equivalent Co and six equivalent Ge atoms to form GeCo6Ge6 cuboctahedra that share corners with six CoCo12 cuboctahedra, corners with six equivalent GeCo6Ge6 cuboctahedra, edges with six equivalent GeCo6Ge6 cuboctahedra, edges with eighteen CoCo9Ge3 cuboctahedra, faces with six equivalent GeCo6Ge6 cuboctahedra, and faces with twelve equivalent CoCo9Ge3 cuboctahedra. All Ge–Ge bond lengths are 2.62 Å.
DOI: 10.17188/1656062
title: Materials Data on LaTmB12 by Materials Project

description: TmLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Tm–B bond lengths are 3.03 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.03 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Tm3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length.