cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196990
title: Materials Data on P3Pb5O12F by Materials Project

description: Pb5(PO4)3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.99 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.50–3.04 Å. The Pb–F bond length is 2.49 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1196991
title: Materials Data on Ce3(InRu)2 by Materials Project

description: Ce3Ru2In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three equivalent Ce, four Ru, and three equivalent In atoms. There are two shorter (3.49 Å) and one longer (3.62 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.28–3.19 Å. There are two shorter (3.36 Å) and one longer (3.39 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, one Ru, and five In atoms. The Ce–Ce bond length is 3.67 Å. The Ce–Ru bond length is 2.32 Å. There are one shorter (3.26 Å) and four longer (3.63 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Ce, six Ru, and six In atoms. There are a spread of Ce–Ru bond distances ranging from 3.47–3.70 Å. There are a spread of Ce–In bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to seven Ce and three equivalent In atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ru–In bond lengths. In the second Ru site, Ru is bonded in a 1-coordinate geometry to four Ce and three equivalent In atoms. There are two shorter (2.84 Å) and one longer (2.95 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Ce, three equivalent Ru, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three equivalent Ru, and one In atom.
DOI: 10.17188/1196992
title: Materials Data on K3Ce(PS4)2 by Materials Project

description: K3Ce(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.65 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.72 Å. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Ce3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the fourth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Ce3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Ce3+, and one P5+ atom.
DOI: 10.17188/1196993
title: Materials Data on Zr2Te by Materials Project

description: Zr2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (2.97 Å) and one longer (3.04 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.93 Å) and two longer (2.98 Å) Zr–Te bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.05 Å. In the fourth Zr site, Zr is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.90 Å) and one longer (2.97 Å) Zr–Te bond lengths. In the fifth Zr site, Zr is bonded to five Te atoms to form distorted edge-sharing ZrTe5 trigonal bipyramids. There are a spread of Zr–Te bond distances ranging from 2.87–2.94 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.94–3.19 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Te site, Te is bonded in a 7-coordinate geometry to seven Zr atoms.
DOI: 10.17188/1196994
title: Materials Data on TiS2 by Materials Project

description: TiS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1196995
title: Materials Data on CuAs2PbO7 by Materials Project

description: CuPbAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.36 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom.
DOI: 10.17188/1196997
title: Materials Data on Sm3InSe6 by Materials Project

description: Sm3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.27 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.10 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–Se bond distances ranging from 2.92–3.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent SmSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.90 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent SmSe7 pentagonal bipyramids. There are two shorter (2.76 Å) and four longer (2.77 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the third Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with seven SeSm3In2 trigonal bipyramids, edges with four equivalent SeSm4In square pyramids, and an edgeedge with one SeSm3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with two equivalent SeSm4In square pyramids, corners with five SeSm3In2 trigonal bipyramids, an edgeedge with one SeSm4In square pyramid, and edges with three equivalent SeSm3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Sm3+ and one In3+ atom to form SeSm4In square pyramids that share a cornercorner with one SeSm4In square pyramid, corners with two equivalent SeSm3In2 trigonal bipyramids, edges with two equivalent SeSm4In square pyramids, and edges with five SeSm3In2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.
DOI: 10.17188/1196998
title: Materials Data on SrAlBO4 by Materials Project

description: SrAlBO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.04 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Al3+, and one B3+ atom.
DOI: 10.17188/1196999
title: Materials Data on Tb(FeGe)6 by Materials Project

description: TbFe6Ge6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ge atoms to form distorted TbFe12Ge8 hexagonal bipyramids that share corners with four equivalent TbFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeTb2Fe4Ge6 cuboctahedra, and faces with four equivalent TbFe12Ge8 hexagonal bipyramids. There are a spread of Tb–Fe bond distances ranging from 3.25–3.30 Å. There are a spread of Tb–Ge bond distances ranging from 2.84–3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, four Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, four Fe, and six Ge atoms. Both Fe–Fe bond lengths are 2.57 Å. There are four shorter (2.52 Å) and two longer (2.67 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ge atoms to form distorted FeTb2Fe4Ge6 cuboctahedra that share corners with four equivalent FeTb2Fe4Ge6 cuboctahedra, edges with two equivalent FeTb2Fe4Ge6 cuboctahedra, faces with four equivalent FeTb2Fe4Ge6 cuboctahedra, and faces with four equivalent TbFe12Ge8 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Ge bond distances ranging from 2.51–2.69 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Tb and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tb and six Fe atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Tb, six Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to one Tb and six Fe atoms.
DOI: 10.17188/1197000
title: Materials Data on SmAl3(PbO4)2 by Materials Project

description: SmAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form SmO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.32 Å) and six longer (2.59 Å) Sm–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent SmO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (3.18 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, two equivalent Al3+, and one Pb2+ atom. In the second O2- site, O2- is bonded to one Sm3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OSmPb3 tetrahedra.
DOI: 10.17188/1197001
title: Materials Data on BaSm2CuO5 by Materials Project

description: Sm2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.35 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five SmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.36–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with four equivalent SmO7 pentagonal bipyramids, edges with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one SmO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Sm–O bond distances ranging from 2.38–2.43 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent SmO7 pentagonal bipyramids, edges with three SmO7 pentagonal bipyramids, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Sm3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Sm2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Cu2+ atom.
DOI: 10.17188/1197002
title: Materials Data on HfReSi2 by Materials Project

description: HfReSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.94 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent ReSi6 octahedra, corners with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent ReSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–Si bond distances ranging from 2.78–2.89 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.67 Å. In the second Re4+ site, Re4+ is bonded to six Si4- atoms to form distorted ReSi6 octahedra that share corners with two equivalent HfSi7 pentagonal bipyramids, edges with two equivalent ReSi6 octahedra, and faces with two equivalent HfSi7 pentagonal bipyramids. There are two shorter (2.53 Å) and four longer (2.55 Å) Re–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.40 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Re4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four Re4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Re4+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1197003
title: Materials Data on Co3W by Materials Project

description: Co3W is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve Co atoms to form WCo12 cuboctahedra that share corners with six equivalent WCo12 cuboctahedra, corners with twelve CoCo8W4 cuboctahedra, edges with eighteen CoCo8W4 cuboctahedra, faces with eight equivalent WCo12 cuboctahedra, and faces with twelve CoCo8W4 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.56 Å) W–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent W and eight Co atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent WCo12 cuboctahedra, corners with fourteen CoCo8W4 cuboctahedra, edges with six equivalent WCo12 cuboctahedra, edges with twelve CoCo8W4 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with sixteen CoCo8W4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.63 Å. In the second Co site, Co is bonded to four equivalent W and eight equivalent Co atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent WCo12 cuboctahedra, corners with fourteen CoCo8W4 cuboctahedra, edges with six equivalent WCo12 cuboctahedra, edges with twelve equivalent CoCo8W4 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with sixteen CoCo8W4 cuboctahedra.
DOI: 10.17188/1197005
title: Materials Data on Ni21(SnB3)2 by Materials Project

description: Ni21(B3Sn)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent B and one Sn atom. All Ni–B bond lengths are 2.09 Å. The Ni–Sn bond length is 2.48 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms. Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms.