cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697957
title: Materials Data on Cr4S3N2 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: 10.17188/1697958
title: Materials Data on La3Ce by Materials Project

description: CeLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve La atoms to form CeLa12 cuboctahedra that share corners with four equivalent CeLa12 cuboctahedra, corners with eight equivalent LaLa8Ce4 cuboctahedra, edges with eight equivalent CeLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ce4 cuboctahedra, faces with four equivalent CeLa12 cuboctahedra, and faces with fourteen LaLa8Ce4 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.64 Å) Ce–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ce and eight La atoms to form LaLa8Ce4 cuboctahedra that share corners with twelve equivalent LaLa8Ce4 cuboctahedra, edges with eight equivalent CeLa12 cuboctahedra, edges with sixteen LaLa8Ce4 cuboctahedra, faces with four equivalent CeLa12 cuboctahedra, and faces with fourteen LaLa8Ce4 cuboctahedra. There are four shorter (3.57 Å) and four longer (3.64 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Ce and eight equivalent La atoms to form LaLa8Ce4 cuboctahedra that share corners with four equivalent LaLa8Ce4 cuboctahedra, corners with eight equivalent CeLa12 cuboctahedra, edges with twenty-four LaLa8Ce4 cuboctahedra, faces with six equivalent CeLa12 cuboctahedra, and faces with twelve LaLa8Ce4 cuboctahedra.
DOI: 10.17188/1697959
title: Materials Data on Zn(PO2)2 by Materials Project

description: Zn(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.26 Å) Zn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P3+ atom.
DOI: 10.17188/1697960
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1697961
title: Materials Data on Lu(Al2Cr)4 by Materials Project

description: Lu(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Lu–Cr bond lengths are 3.38 Å. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Al bond lengths. Cr is bonded to two equivalent Lu, two equivalent Cr, and eight Al atoms to form distorted CrLu2Al8Cr2 cuboctahedra that share corners with eight equivalent AlLu2Al6Cr4 cuboctahedra, corners with ten equivalent CrLu2Al8Cr2 cuboctahedra, edges with four equivalent CrLu2Al8Cr2 cuboctahedra, edges with four equivalent AlLu2Al6Cr4 cuboctahedra, faces with six equivalent CrLu2Al8Cr2 cuboctahedra, and faces with eight equivalent AlLu2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.56 Å) and four longer (2.66 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the second Al site, Al is bonded to two equivalent Lu, four equivalent Cr, and six Al atoms to form distorted AlLu2Al6Cr4 cuboctahedra that share corners with eight equivalent CrLu2Al8Cr2 cuboctahedra, corners with ten equivalent AlLu2Al6Cr4 cuboctahedra, edges with three equivalent AlLu2Al6Cr4 cuboctahedra, edges with four equivalent CrLu2Al8Cr2 cuboctahedra, faces with seven equivalent AlLu2Al6Cr4 cuboctahedra, and faces with eight equivalent CrLu2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1697962
title: Materials Data on Sm3(Co2Sn)4 by Materials Project

description: Sm3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Sm–Co bond distances ranging from 3.11–3.59 Å. There are a spread of Sm–Sn bond distances ranging from 3.20–3.28 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Sm and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.66 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Sm, seven Co, and three equivalent Sn atoms to form distorted CoSm2Co7Sn3 cuboctahedra that share corners with four equivalent CoSm2Co7Sn3 cuboctahedra, corners with five equivalent SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Sm, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.85 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnSm4Co8 cuboctahedra, faces with six equivalent SnSm4Co8 cuboctahedra, and faces with eight CoSm2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form distorted SnSm4Co8 cuboctahedra that share corners with four equivalent SnSm4Co8 cuboctahedra, corners with six CoSm2Co7Sn3 cuboctahedra, faces with eight CoSm2Co7Sn3 cuboctahedra, and faces with eight equivalent SnSm4Co8 cuboctahedra.
DOI: 10.17188/1697963
title: Materials Data on Li2SiNiO4 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: 10.17188/1697964
title: Materials Data on AlCr4GaC2 by Materials Project

description: Cr4GaAlC2 is H-Phase-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Cr–Ga bond lengths are 2.65 Å. All Cr–C bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.66 Å. All Cr–C bond lengths are 1.96 Å. Ga is bonded to six equivalent Cr and six equivalent Ga atoms to form distorted GaCr6Ga6 cuboctahedra that share corners with six equivalent GaCr6Ga6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent GaCr6Ga6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent GaCr6Ga6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Ga–Ga bond lengths are 2.85 Å. Al is bonded to six equivalent Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.85 Å. C is bonded to six Cr atoms to form CCr6 octahedra that share corners with three equivalent GaCr6Ga6 cuboctahedra, corners with three equivalent AlAl6Cr6 cuboctahedra, edges with three equivalent GaCr6Ga6 cuboctahedra, edges with three equivalent AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.
DOI: 10.17188/1697965
title: Materials Data on Se 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: 10.17188/1697966
title: Materials Data on MgZr3 by Materials Project

description: MgZr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with twelve equivalent MgZr12 cuboctahedra, edges with twenty-four equivalent ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen equivalent ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.
DOI: 10.17188/1697967
title: Materials Data on In5(SiN3)3 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: 10.17188/1697968
title: Materials Data on HgC2(Br2N)2 by Materials Project

description: HgBr2(BrCN)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight cyanogen bromide molecules and four mercuric bromide molecules.
DOI: 10.17188/1697969
title: Materials Data on SmGaPd2 by Materials Project

description: SmPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Sm–Pd bond distances ranging from 3.07–3.31 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.13 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Sm and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.57–2.67 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Pd atoms.
DOI: 10.17188/1698400
title: Materials Data on PW3O11 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: 10.17188/1698401
title: Materials Data on Sr9Cr5O18 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: 10.17188/1698402
title: Materials Data on LuInNi by Materials Project

description: LuNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.90 Å) and one longer (3.04 Å) Lu–Ni bond lengths. There are two shorter (3.08 Å) and four longer (3.23 Å) Lu–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent In atoms. All Ni–In bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Ni–In bond lengths are 2.79 Å. In is bonded in a 10-coordinate geometry to six equivalent Lu and four Ni atoms.
DOI: 10.17188/1698404
title: Materials Data on V8Fe3N8 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: 10.17188/1698405
title: Materials Data on LaYTi2O6 by Materials Project

description: LaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Y3+, and two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Y3+, and two equivalent Ti3+ atoms.
DOI: 10.17188/1698406
title: Materials Data on NdIn3Pt by Materials Project

description: NdPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Nd–In bond lengths are 3.47 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Nd–Pt bond lengths are 3.49 Å. There are eight shorter (3.42 Å) and four longer (3.48 Å) Nd–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Pt–In bond lengths are 2.72 Å. In is bonded in a 2-coordinate geometry to four Nd and two equivalent Pt atoms.
DOI: 10.17188/1698407
title: Materials Data on La2GaCu by Materials Project

description: La2CuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2CuGa ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Cu and one Ga atom. The La–Cu bond length is 2.61 Å. The La–Ga bond length is 2.74 Å. Cu is bonded in a linear geometry to two equivalent La atoms. Ga is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1698408
title: Materials Data on DyIn2Ni9 by Materials Project

description: DyNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (2.99 Å) and eight longer (3.26 Å) Dy–Ni bond lengths. All Dy–In bond lengths are 3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Dy, seven Ni, and three equivalent In atoms to form distorted NiDy2In3Ni7 cuboctahedra that share corners with eighteen NiDy2In3Ni7 cuboctahedra, edges with nine NiDy2In2Ni8 cuboctahedra, and faces with twenty NiDy2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.52 Å. There are one shorter (2.59 Å) and two longer (2.79 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing NiDy2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.68 Å. Both Ni–In bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiDy2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiDy2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to two equivalent Dy, twelve Ni, and one In atom. The In–In bond length is 2.93 Å.
DOI: 10.17188/1698409
title: Materials Data on Zr2AgN3 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: 10.17188/1698410
title: Materials Data on K3Cr by Materials Project

description: K3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing KK4Cr4 tetrahedra. All K–K bond lengths are 4.02 Å. All K–Cr bond lengths are 4.02 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Cr is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1698412
title: Materials Data on DyB3Mo by Materials Project

description: DyMoB3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Dy–B bond distances ranging from 2.64–3.24 Å. Mo6+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.38 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three equivalent Mo6+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Dy3+, three equivalent Mo6+, and three B3- atoms. There is one shorter (1.79 Å) and two longer (1.85 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Dy3+, three equivalent Mo6+, and three B3- atoms. Both B–B bond lengths are 1.84 Å.
DOI: 10.17188/1698413
title: Materials Data on La12(ReC3)5 by Materials Project

description: La12Re5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) La–C bond lengths. In the second La3+ site, La3+ is bonded to six C+3.47- atoms to form distorted LaC6 square pyramids that share corners with six equivalent LaC6 square pyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC6 square pyramids, and faces with two equivalent LaC8 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.56–2.98 Å. In the third La3+ site, La3+ is bonded to eight C+3.47- atoms to form distorted LaC8 hexagonal bipyramids that share corners with four equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with four equivalent LaC6 square pyramids, and faces with four equivalent LaC6 square pyramids. There are a spread of La–C bond distances ranging from 2.75–2.97 Å. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four La3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the second C+3.47- site, C+3.47- is bonded to four La3+ and two equivalent Re+3.20+ atoms to form CLa4Re2 octahedra that share corners with four equivalent CLa4Re2 octahedra and edges with four equivalent CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 1–33°. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to six La3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to five La3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 9–38°.