cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732881
title: Materials Data on HfCuGe2 by Materials Project

description: HfCuGe2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Cu and eight Ge atoms to form distorted HfCu4Ge8 cuboctahedra that share corners with four equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent CuHf4Cu4Ge4 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with four equivalent CuHf4Cu4Ge4 cuboctahedra. All Hf–Cu bond lengths are 3.06 Å. There are four shorter (2.79 Å) and four longer (2.88 Å) Hf–Ge bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form distorted CuHf4Cu4Ge4 cuboctahedra that share corners with four equivalent CuHf4Cu4Ge4 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. All Cu–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.
DOI: 10.17188/1732882
title: Materials Data on ErSiNi by Materials Project

description: ErNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Si4- atoms to form distorted ErSi6 octahedra that share corners with twelve equivalent ErSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent ErSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent ErSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Er–Si bond distances ranging from 2.87–3.04 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent ErSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent ErSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Ni–Si bond distances ranging from 2.39–2.54 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Er3+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1732883
title: Materials Data on SrTiF5 by Materials Project

description: SrTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.58 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.94–2.04 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.96–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom.
DOI: 10.17188/1732884
title: Materials Data on Ca(GaAs)2 by Materials Project

description: Ca(GaAs)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca(GaAs)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.03 Å. Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Ga–As bond lengths are 2.55 Å. As3- is bonded to three equivalent Ca2+ and three equivalent Ga2+ atoms to form a mixture of edge and corner-sharing AsCa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1732885
title: Materials Data on U3(FeGe)4 by Materials Project

description: U3Fe4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six Ge atoms to form edge-sharing UGe6 octahedra. There are four shorter (2.84 Å) and two longer (2.86 Å) U–Ge bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent Fe and six Ge atoms. There are four shorter (2.86 Å) and two longer (2.90 Å) U–Fe bond lengths. There are two shorter (2.97 Å) and four longer (3.08 Å) U–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent U, one Fe, and four Ge atoms. The Fe–Fe bond length is 2.66 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three U and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six U, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1732886
title: Materials Data on GaSi3C3N by Materials Project

description: GaSi3C3N is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ga3+ is bonded to two C4- and two equivalent N3- atoms to form GaC2N2 tetrahedra that share corners with two equivalent GaC2N2 tetrahedra and corners with ten SiC3N tetrahedra. There are one shorter (2.00 Å) and one longer (2.02 Å) Ga–C bond lengths. Both Ga–N bond lengths are 2.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share corners with four equivalent GaC2N2 tetrahedra and corners with eight SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share corners with four equivalent GaC2N2 tetrahedra and corners with eight SiC3N tetrahedra. There is two shorter (1.87 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.81 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share corners with two equivalent GaC2N2 tetrahedra and corners with ten SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ga3+ and three Si4+ atoms to form CGaSi3 tetrahedra that share corners with four equivalent NGa2Si2 tetrahedra and corners with eight CGaSi3 tetrahedra. In the second C4- site, C4- is bonded to one Ga3+ and three Si4+ atoms to form CGaSi3 tetrahedra that share corners with four equivalent NGa2Si2 tetrahedra and corners with eight CGaSi3 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with two equivalent NGa2Si2 tetrahedra and corners with ten CGaSi3 tetrahedra. N3- is bonded to two equivalent Ga3+ and two Si4+ atoms to form NGa2Si2 tetrahedra that share corners with two equivalent NGa2Si2 tetrahedra and corners with ten CGaSi3 tetrahedra.
DOI: 10.17188/1732887
title: Materials Data on Li4Co3NiO8 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: 10.17188/1732888
title: Materials Data on Lu5Ga3 by Materials Project

description: Lu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1732889
title: Materials Data on TaFeO3 by Materials Project

description: TaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Fe3+ is bonded to twelve equivalent O2- atoms to form distorted FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Fe–O bond lengths are 2.81 Å. O2- is bonded in a linear geometry to two equivalent Ta3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1732890
title: Materials Data on Li3V(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: 10.17188/1732891
title: Materials Data on SmBiPd by Materials Project

description: SmPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing SmBi6Pd4 tetrahedra. All Sm–Pd bond lengths are 2.95 Å. All Sm–Bi bond lengths are 3.41 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.95 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Pd atoms.
DOI: 10.17188/1732893
title: Materials Data on Sc2Si2Pt3 by Materials Project

description: Sc2Pt3Si2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.89–3.22 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to six equivalent Sc3+, three Pt2-, and three equivalent Si atoms. There are one shorter (2.88 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to four equivalent Sc3+, four equivalent Pt2-, and four equivalent Si atoms. All Pt–Si bond lengths are 2.48 Å. Si is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1732894
title: Materials Data on ThPa3 by Materials Project

description: Pa3Th is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Th atoms to form PaTh4Pa8 cuboctahedra that share corners with twelve equivalent PaTh4Pa8 cuboctahedra, edges with eight equivalent ThPa12 cuboctahedra, edges with sixteen equivalent PaTh4Pa8 cuboctahedra, faces with four equivalent ThPa12 cuboctahedra, and faces with fourteen equivalent PaTh4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.35 Å. All Pa–Th bond lengths are 3.35 Å. Th is bonded to twelve equivalent Pa atoms to form ThPa12 cuboctahedra that share corners with twelve equivalent ThPa12 cuboctahedra, edges with twenty-four equivalent PaTh4Pa8 cuboctahedra, faces with six equivalent ThPa12 cuboctahedra, and faces with twelve equivalent PaTh4Pa8 cuboctahedra.
DOI: 10.17188/1732895
title: Materials Data on Nd3BeCrS7 by Materials Project

description: BeNd3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Be–S bond lengths. Nd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.76–3.48 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Nd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Nd3+ atoms.
DOI: 10.17188/1732896
title: Materials Data on Tb4Ni3Ge8 by Materials Project

description: Tb4Ni3Ge8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.19 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.25 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.15 Å. There are a spread of Tb–Ge bond distances ranging from 3.11–3.33 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.03–3.26 Å. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.14 Å. There are a spread of Tb–Ge bond distances ranging from 3.11–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.39 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.39 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.38 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Tb, two equivalent Ni, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Ni atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Tb, two equivalent Ni, and four equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Ni atoms.
DOI: 10.17188/1732897
title: Materials Data on H16PdC4S4(N5O3)2 by Materials Project

description: PdC4H16(N2S)4(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one PdC4H16(N2S)4 cluster. In the PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.76 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.
DOI: 10.17188/1732898
title: Materials Data on Nd3Ti4O12 by Materials Project

description: Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.61 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Nd–O bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.77 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1732899
title: Materials Data on Mn2GaNi by Materials Project

description: Mn2NiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Mn–Ni bond lengths are 2.58 Å. All Mn–Ga bond lengths are 2.58 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1732900
title: Materials Data on Na2AgRhF6 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