cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204898
title: Materials Data on ScCd3 by Materials Project

description: ScCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Cd atoms to form ScCd12 cuboctahedra that share corners with six equivalent ScCd12 cuboctahedra, corners with twelve equivalent CdSc4Cd8 cuboctahedra, edges with eighteen equivalent CdSc4Cd8 cuboctahedra, faces with eight equivalent ScCd12 cuboctahedra, and faces with twelve equivalent CdSc4Cd8 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.20 Å) Sc–Cd bond lengths. Cd is bonded to four equivalent Sc and eight equivalent Cd atoms to form distorted CdSc4Cd8 cuboctahedra that share corners with four equivalent ScCd12 cuboctahedra, corners with fourteen equivalent CdSc4Cd8 cuboctahedra, edges with six equivalent ScCd12 cuboctahedra, edges with twelve equivalent CdSc4Cd8 cuboctahedra, faces with four equivalent ScCd12 cuboctahedra, and faces with sixteen equivalent CdSc4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.07–3.21 Å.
DOI: 10.17188/1204899
title: Materials Data on SmCd2 by Materials Project

description: SmCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to two equivalent Sm and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing SmSm2Cd12 cuboctahedra. Both Sm–Sm bond lengths are 3.48 Å. All Sm–Cd bond lengths are 3.39 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Sm and five equivalent Cd atoms. There are three shorter (2.92 Å) and two longer (3.48 Å) Cd–Cd bond lengths.
DOI: 10.17188/1204900
title: Materials Data on SrCd by Materials Project

description: SrCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sr–Cd bond lengths are 3.53 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1204901
title: Materials Data on TbCd2 by Materials Project

description: TbCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Cd atoms to form a mixture of distorted edge and face-sharing TbCd12 cuboctahedra. All Tb–Cd bond lengths are 3.36 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Tb and five equivalent Cd atoms. There are three shorter (2.88 Å) and two longer (3.46 Å) Cd–Cd bond lengths.
DOI: 10.17188/1204902
title: Materials Data on TbCd3 by Materials Project

description: TbCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve Cd atoms to form a mixture of corner and face-sharing TbCd12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.33 Å) Tb–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.42 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms.
DOI: 10.17188/1204903
title: Materials Data on Th6Cd7 by Materials Project

description: Th6Cd7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to seven Th and eight Cd atoms. There are a spread of Th–Th bond distances ranging from 3.27–3.78 Å. There are a spread of Th–Cd bond distances ranging from 3.42–3.58 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to six Th and ten Cd atoms. There are a spread of Th–Th bond distances ranging from 3.56–3.90 Å. There are a spread of Th–Cd bond distances ranging from 3.45–3.70 Å. In the third Th site, Th is bonded in a 7-coordinate geometry to eight Th and six Cd atoms. The Th–Th bond length is 3.11 Å. There are a spread of Th–Cd bond distances ranging from 3.35–3.39 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Th and six Cd atoms to form CdTh6Cd6 cuboctahedra that share corners with ten CdTh7Cd5 cuboctahedra, edges with two equivalent CdTh6Cd6 cuboctahedra, and faces with sixteen CdTh7Cd5 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with twelve CdTh6Cd6 cuboctahedra, edges with three equivalent CdTh7Cd5 cuboctahedra, and faces with fourteen CdTh6Cd6 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with thirteen CdTh6Cd6 cuboctahedra, edges with five equivalent CdTh7Cd5 cuboctahedra, and faces with thirteen CdTh6Cd6 cuboctahedra. There are one shorter (2.95 Å) and one longer (3.09 Å) Cd–Cd bond lengths.
DOI: 10.17188/1204904
title: Materials Data on TiFe by Materials Project

description: FeTi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Ti–Fe bond lengths are 2.56 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1204906
title: Materials Data on TiCd by Materials Project

description: TiCd crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Cd atoms to form TiTi8Cd4 cuboctahedra that share corners with four equivalent TiTi8Cd4 cuboctahedra, corners with eight equivalent CdTi4Cd8 cuboctahedra, edges with eight equivalent TiTi8Cd4 cuboctahedra, edges with sixteen equivalent CdTi4Cd8 cuboctahedra, faces with six equivalent CdTi4Cd8 cuboctahedra, and faces with twelve equivalent TiTi8Cd4 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) Ti–Ti bond lengths. All Ti–Cd bond lengths are 3.12 Å. Cd is bonded to four equivalent Ti and eight equivalent Cd atoms to form CdTi4Cd8 cuboctahedra that share corners with four equivalent CdTi4Cd8 cuboctahedra, corners with eight equivalent TiTi8Cd4 cuboctahedra, edges with eight equivalent CdTi4Cd8 cuboctahedra, edges with sixteen equivalent TiTi8Cd4 cuboctahedra, faces with six equivalent TiTi8Cd4 cuboctahedra, and faces with twelve equivalent CdTi4Cd8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.22 Å) Cd–Cd bond lengths.
DOI: 10.17188/1204907
title: Materials Data on Ti2Cd by Materials Project

description: Ti2Cd is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Cd atoms to form TiTi8Cd4 cuboctahedra that share corners with four equivalent CdTi8Cd4 cuboctahedra, corners with eight equivalent TiTi8Cd4 cuboctahedra, edges with twelve equivalent TiTi8Cd4 cuboctahedra, edges with twelve equivalent CdTi8Cd4 cuboctahedra, faces with five equivalent CdTi8Cd4 cuboctahedra, and faces with thirteen equivalent TiTi8Cd4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.86 Å) Ti–Ti bond lengths. All Ti–Cd bond lengths are 3.15 Å. Cd is bonded to eight equivalent Ti and four equivalent Cd atoms to form CdTi8Cd4 cuboctahedra that share corners with four equivalent CdTi8Cd4 cuboctahedra, corners with eight equivalent TiTi8Cd4 cuboctahedra, edges with twenty-four equivalent TiTi8Cd4 cuboctahedra, faces with eight equivalent CdTi8Cd4 cuboctahedra, and faces with ten equivalent TiTi8Cd4 cuboctahedra. All Cd–Cd bond lengths are 2.86 Å.
DOI: 10.17188/1204908
title: Materials Data on TmCd3 by Materials Project

description: TmCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.18–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tm and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Tm and seven Cd atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Cd–Cd bond lengths.
DOI: 10.17188/1204909
title: Materials Data on CeMg2Cu by Materials Project

description: Mg2CeCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Cu atoms. All Mg–Ce bond lengths are 3.03 Å. All Mg–Cu bond lengths are 3.03 Å. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cu atoms. All Ce–Cu bond lengths are 3.50 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Ce atoms.
DOI: 10.17188/1204910
title: Materials Data on CeHg2 by Materials Project

description: CeHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing CeHg12 cuboctahedra. All Ce–Hg bond lengths are 3.40 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.94 Å.
DOI: 10.17188/1204911
title: Materials Data on CeIr5 by Materials Project

description: CeIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.06 Å) and twelve longer (3.43 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are six shorter (2.66 Å) and three longer (3.06 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å.
DOI: 10.17188/1204913
title: Materials Data on Ce(Ni2Sn)2 by Materials Project

description: Ce(Ni2Sn)2 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. There are four shorter (2.75 Å) and four longer (2.88 Å) Ce–Ni bond lengths. All Ce–Sn bond lengths are 3.28 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ce, four equivalent Ni, and four equivalent Sn atoms. There are two shorter (2.38 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.39–2.53 Å. Sn is bonded in a 12-coordinate geometry to four equivalent Ce and eight equivalent Ni atoms.
DOI: 10.17188/1204914
title: Materials Data on CeTlPd by Materials Project

description: CePdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.11 Å) and one longer (3.23 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.46 Å) Ce–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Ce and four Pd atoms.
DOI: 10.17188/1204915
title: Materials Data on La3Sn13Rh4 by Materials Project

description: SnLa3Rh4Sn12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All La–Rh bond lengths are 3.49 Å. There are four shorter (3.47 Å) and eight longer (3.48 Å) La–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two equivalent Rh, and one Sn atom.
DOI: 10.17188/1204916
title: Materials Data on Th3Sn13Rh4 by Materials Project

description: Th3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Th–Rh bond lengths are 3.47 Å. There are eight shorter (3.43 Å) and four longer (3.46 Å) Th–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.37 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1204917
title: Materials Data on Sr3Sn13Rh4 by Materials Project

description: Sr3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Sr–Rh bond lengths are 3.52 Å. There are four shorter (3.49 Å) and eight longer (3.53 Å) Sr–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Sr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1204918
title: Materials Data on Tl3PbCl5 by Materials Project

description: Tl3PbCl5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted face-sharing TlCl7 pentagonal bipyramids. There are a spread of Tl–Cl bond distances ranging from 3.04–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.72 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.75–3.45 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form ClTl4Pb2 octahedra that share corners with ten ClTl4Pb2 octahedra, corners with two equivalent ClTl5 trigonal bipyramids, an edgeedge with one ClTl5 trigonal bipyramid, faces with four ClTl4Pb2 octahedra, and a faceface with one ClTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the second Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ClTl4Pb2 octahedra that share corners with seven ClTl4Pb2 octahedra, corners with three equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Tl1+ atoms to form distorted ClTl5 trigonal bipyramids that share corners with nine ClTl4Pb2 octahedra, edges with five ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 33–89°. In the fifth Cl1- site, Cl1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ClTl5Pb octahedra that share corners with seven ClTl4Pb2 octahedra, corners with four equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 28–55°.
DOI: 10.17188/1204919
title: Materials Data on Tl2S5 by Materials Project

description: Tl2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S+0.40- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.82 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to three Tl1+ and one S+0.40- atom. The S–S bond length is 2.06 Å. In the second S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S+0.40- atoms. The S–S bond length is 2.07 Å. In the third S+0.40- site, S+0.40- is bonded in a 6-coordinate geometry to five Tl1+ and one S+0.40- atom. The S–S bond length is 2.05 Å. In the fourth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one Tl1+ and two S+0.40- atoms. The S–S bond length is 2.10 Å. In the fifth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two S+0.40- atoms.
DOI: 10.17188/1204920
title: Materials Data on ThCN by Materials Project

description: NCTh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to three equivalent C2- and four equivalent N2- atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Th–C bond lengths. There are a spread of Th–N bond distances ranging from 2.36–2.39 Å. C2- is bonded in a rectangular see-saw-like geometry to three equivalent Th4+ and one C2- atom. The C–C bond length is 1.26 Å. N2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra.
DOI: 10.17188/1204921
title: Materials Data on Nd5Ir3 by Materials Project

description: Nd5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to five Ir atoms to form distorted NdIr5 trigonal bipyramids that share corners with four equivalent NdIr4 tetrahedra, corners with eleven equivalent NdIr5 trigonal bipyramids, an edgeedge with one NdIr4 tetrahedra, edges with six equivalent NdIr5 trigonal bipyramids, and faces with two equivalent NdIr5 trigonal bipyramids. There are a spread of Nd–Ir bond distances ranging from 2.98–3.28 Å. In the second Nd site, Nd is bonded to four equivalent Ir atoms to form NdIr4 tetrahedra that share corners with sixteen equivalent NdIr5 trigonal bipyramids, edges with two equivalent NdIr4 tetrahedra, and edges with four equivalent NdIr5 trigonal bipyramids. All Nd–Ir bond lengths are 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Nd atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Nd atoms.
DOI: 10.17188/1204922
title: Materials Data on Ta3As by Materials Project

description: Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.