cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1310474
title: Materials Data on HfCu3 by Materials Project

description: HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Cu atoms.
DOI: 10.17188/1310475
title: Materials Data on GdNiB4 by Materials Project

description: GdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.80–2.88 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.81 Å) and eight longer (2.86 Å) Gd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.09 Å) and four longer (2.20 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.
DOI: 10.17188/1310476
title: Materials Data on Hf2IrRh by Materials Project

description: Hf2IrRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Hf–Ir bond lengths are 2.84 Å. All Hf–Rh bond lengths are 2.84 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1310477
title: Materials Data on Hf2FeOs by Materials Project

description: Hf2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Fe atoms. All Hf–Os bond lengths are 2.78 Å. All Hf–Fe bond lengths are 2.78 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1310478
title: Materials Data on ThAu3 by Materials Project

description: ThAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Au atoms to form a mixture of face and corner-sharing ThAu12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.27 Å) Th–Au bond lengths. Au is bonded in a 4-coordinate geometry to four equivalent Th atoms.
DOI: 10.17188/1310479
title: Materials Data on EuGeO3 by Materials Project

description: EuGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Eu–O bond lengths are 2.76 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1310480
title: Materials Data on Gd2SCl4 by Materials Project

description: Gd2SCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six Cl1- atoms. Both Gd–S bond lengths are 2.77 Å. There are a spread of Gd–Cl bond distances ranging from 2.75–3.26 Å. S2- is bonded to four equivalent Gd3+ atoms to form distorted edge-sharing SGd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1310481
title: Materials Data on MgGaAg2 by Materials Project

description: MgAg2Ga 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 eight equivalent Ag atoms. All Mg–Ag bond lengths are 2.85 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Ag–Ga bond lengths are 2.85 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1310482
title: Materials Data on LiScPd2 by Materials Project

description: LiScPd2 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 eight equivalent Pd atoms. All Li–Pd bond lengths are 2.76 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.76 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sc atoms.
DOI: 10.17188/1310483
title: Materials Data on Mg(BeAs)2 by Materials Project

description: Mg(BeAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent As3- atoms to form MgAs6 octahedra that share corners with twelve equivalent BeAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, and edges with six equivalent BeAs4 tetrahedra. All Mg–As bond lengths are 2.78 Å. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent BeAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent BeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.31 Å) and one longer (2.33 Å) Be–As bond lengths. As3- is bonded to three equivalent Mg2+ and four equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing AsMg3Be4 pentagonal bipyramids.
DOI: 10.17188/1310484
title: Materials Data on MgGaIr2 by Materials Project

description: MgIr2Ga 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 eight equivalent Ir atoms. All Mg–Ir bond lengths are 2.66 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.66 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1310485
title: Materials Data on MgFeRh2 by Materials Project

description: MgFeRh2 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 eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.65 Å. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.65 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Fe atoms.
DOI: 10.17188/1310486
title: Materials Data on MgH8(ClO6)2 by Materials Project

description: MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1310487
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1310488
title: Materials Data on Lu3Ni7B2 by Materials Project

description: Lu3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to two Lu, twelve equivalent Ni, and six B atoms. All Lu–Ni bond lengths are 2.88 Å. All Lu–B bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Lu and six equivalent Ni atoms to form edge-sharing NiLu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Lu, one Ni, and two B atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.
DOI: 10.17188/1310496
title: Materials Data on FeGeRu2 by Materials Project

description: Ru2FeGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Ge atoms. All Ru–Fe bond lengths are 2.60 Å. All Ru–Ge bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1310497
title: Materials Data on EuAg2Sn by Materials Project

description: EuAg2Sn is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Eu–Ag bond lengths. There are four shorter (3.58 Å) and two longer (3.62 Å) Eu–Sn bond lengths. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Sn atoms. There are one shorter (3.11 Å) and three longer (3.12 Å) Ag–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Ag atoms.
DOI: 10.17188/1310498
title: Materials Data on Co3Pt by Materials Project

description: Co3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. In the second Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Pt bond lengths are 2.61 Å. In the third Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. Pt is bonded to twelve Co atoms to form PtCo12 cuboctahedra that share corners with six equivalent PtCo12 cuboctahedra, corners with twelve CoCo8Pt4 cuboctahedra, edges with eighteen CoCo8Pt4 cuboctahedra, faces with eight equivalent PtCo12 cuboctahedra, and faces with twelve CoCo8Pt4 cuboctahedra.
DOI: 10.17188/1310499
title: Materials Data on TmF3 by Materials Project

description: TmF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded to twelve F1- atoms to form a mixture of corner, edge, and face-sharing TmF12 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.55 Å) Tm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing FTm4 tetrahedra. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1310500
title: Materials Data on TmGaRh2 by Materials Project

description: TmRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.78 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.78 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310501
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1310502
title: Materials Data on Li3V3P8O29 (SG:9) 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: 10.17188/1310503
title: Materials Data on LiCoPO4 (SG:173) 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: 10.17188/1310504
title: Materials Data on SF6 by Materials Project

description: SF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three sulfur hexafluoride molecules. S6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All S–F bond lengths are 1.60 Å. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1310505
title: Materials Data on MnGa2Tc by Materials Project

description: TcMnGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ga atoms. All Tc–Mn bond lengths are 3.01 Å. All Tc–Ga bond lengths are 2.60 Å. Mn is bonded in a distorted body-centered cubic geometry to six equivalent Tc and eight equivalent Ga atoms. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Mn atoms.
DOI: 10.17188/1310506
title: Materials Data on LuNi5Sn by Materials Project

description: LuNi5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to fifteen Ni and four equivalent Sn atoms. There are a spread of Lu–Ni bond distances ranging from 2.76–3.29 Å. There are a spread of Lu–Sn bond distances ranging from 3.18–3.29 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Lu, five Ni, and one Sn atom. There are three shorter (2.44 Å) and two longer (2.47 Å) Ni–Ni bond lengths. The Ni–Sn bond length is 2.71 Å. In the second Ni site, Ni is bonded to three equivalent Lu, seven Ni, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.58 Å. Both Ni–Sn bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Lu, four Ni, and three equivalent Sn atoms. Both Ni–Ni bond lengths are 2.48 Å. There are one shorter (2.53 Å) and two longer (2.87 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded to three equivalent Lu, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni7Sn2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.42 Å) Ni–Ni bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Ni–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Lu and ten Ni atoms.
DOI: 10.17188/1310507
title: Materials Data on TmCdPt2 by Materials Project

description: TmPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Tm–Pt bond lengths are 2.92 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.92 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1310508
title: Materials Data on YCuPbS3 by Materials Project

description: YCuPbS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Y–S bond distances ranging from 2.74–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Y–S bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four YS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms.