cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652696
title: Materials Data on Ca2CrN3 by Materials Project

description: Ca2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1652697
title: Materials Data on Lu3PbC by Materials Project

description: Lu3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Lu–Pb bond lengths are 3.38 Å. Both Lu–C bond lengths are 2.39 Å. Pb is bonded to twelve equivalent Lu atoms to form PbLu12 cuboctahedra that share corners with twelve equivalent PbLu12 cuboctahedra, faces with six equivalent PbLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent PbLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652698
title: Materials Data on TiV4FeO12 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: 10.17188/1652701
title: Materials Data on UCoNiGe2 by Materials Project

description: UCoNiGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Co, four equivalent Ni, and eight equivalent Ge atoms. All U–Co bond lengths are 3.17 Å. All U–Ni bond lengths are 3.17 Å. All U–Ge bond lengths are 3.07 Å. Co is bonded to four equivalent U and four equivalent Ge atoms to form distorted CoU4Ge4 tetrahedra that share corners with four equivalent NiU4Ge4 tetrahedra, corners with eight equivalent CoU4Ge4 tetrahedra, edges with two equivalent NiU4Ge4 tetrahedra, edges with four equivalent CoU4Ge4 tetrahedra, and faces with four equivalent NiU4Ge4 tetrahedra. All Co–Ge bond lengths are 2.35 Å. Ni is bonded to four equivalent U and four equivalent Ge atoms to form distorted NiU4Ge4 tetrahedra that share corners with four equivalent CoU4Ge4 tetrahedra, corners with eight equivalent NiU4Ge4 tetrahedra, edges with two equivalent CoU4Ge4 tetrahedra, edges with four equivalent NiU4Ge4 tetrahedra, and faces with four equivalent CoU4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Co, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.43 Å.
DOI: 10.17188/1652702
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Ca bond lengths are 3.66 Å. All Ca–Mg bond lengths are 3.53 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Ca atoms.
DOI: 10.17188/1652703
title: Materials Data on Tb2(Al3Rh)3 by Materials Project

description: Tb2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tb–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.63 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Rh atoms.
DOI: 10.17188/1652704
title: Materials Data on Sm2Ni7 by Materials Project

description: Sm2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.19 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm5Ni7 cuboctahedra, edges with ten NiSm5Ni7 cuboctahedra, and faces with ten NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. In the fourth Ni site, Ni is bonded to five Sm and seven Ni atoms to form distorted NiSm5Ni7 cuboctahedra that share corners with seventeen NiSm6Ni6 cuboctahedra, edges with eight NiSm4Ni8 cuboctahedra, and faces with fourteen NiSm6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.50 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms.
DOI: 10.17188/1652705
title: Materials Data on Nb3B2Ru5 by Materials Project

description: Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.
DOI: 10.17188/1652706
title: Materials Data on NdSi2Ni9 by Materials Project

description: NdNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Nd, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Nd, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiNd2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1652707
title: Materials Data on TiSi2 by Materials Project

description: TiSi2 is Modderite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.60 Å) and four longer (2.61 Å) Ti–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Si atoms. There are one shorter (2.59 Å) and two longer (2.61 Å) Si–Si bond lengths.
DOI: 10.17188/1652708
title: Materials Data on Rb3(SO4)2 by Materials Project

description: Rb3(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.24 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.15 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom.
DOI: 10.17188/1652709
title: Materials Data on BaCaMg6 by Materials Project

description: BaCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ca and ten Mg atoms to form BaCa2Mg10 cuboctahedra that share corners with six equivalent BaCa2Mg10 cuboctahedra, edges with four equivalent CaBa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. Both Ba–Ca bond lengths are 3.56 Å. There are a spread of Ba–Mg bond distances ranging from 3.45–3.61 Å. Ca is bonded to two equivalent Ba and ten Mg atoms to form CaBa2Mg10 cuboctahedra that share corners with six equivalent CaBa2Mg10 cuboctahedra, edges with four equivalent BaCa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.33–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and ten Mg atoms. There are four shorter (3.42 Å) and two longer (3.44 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Mg atoms.
DOI: 10.17188/1652710
title: Materials Data on CeMg14W by Materials Project

description: Mg14CeW crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.31 Å. Both Mg–Ce bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent W atoms to form distorted MgMg10W2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent WMg12 cuboctahedra, edges with eight MgMg10W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.23 Å. Both Mg–W bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, one Ce, and one W atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ce bond length is 3.27 Å. The Mg–W bond length is 2.94 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10W2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10W2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10W2 cuboctahedra.
DOI: 10.17188/1652711
title: Materials Data on LiZn2(FeO2)4 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: 10.17188/1652712
title: Materials Data on SrSmAl3O7 by Materials Project

description: SrSmAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.94 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Sm3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OSrSm2Al tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Sm3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sm3+, and two Al3+ atoms.
DOI: 10.17188/1652713
title: Materials Data on Mn3Fe3Si2 by Materials Project

description: Mn3Fe3Si2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to five Mn and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to seven Mn and one Fe atom. The Fe–Fe bond length is 2.43 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to six Mn, four Fe, and four Si atoms. All Fe–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Mn and one Fe atom.
DOI: 10.17188/1652714
title: Materials Data on Co2NiO6 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: 10.17188/1652715
title: Materials Data on CsMoO3 by Materials Project

description: CsMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Cs–O bond lengths are 2.92 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Mo5+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1652717
title: Materials Data on Li6Cr3P8O29 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: 10.17188/1652718
title: Materials Data on Li2Mn3NbO8 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: 10.17188/1652719
title: Materials Data on Rb4V5CdClO15 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: 10.17188/1652720
title: Materials Data on CaNi5 by Materials Project

description: CaNi5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.22 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.47 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ca and eight Ni atoms. There are one shorter (2.62 Å) and one longer (2.81 Å) Ni–Ni bond lengths.