cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758963
title: Materials Data on Nb9V2O25 by Materials Project

description: Nb9V2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent VO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. V+2.50+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All V–O bond lengths are 1.89 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There is one shorter (1.86 Å) and one longer (2.04 Å) O–Nb bond length. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. The O–Nb bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There is one shorter (1.86 Å) and one longer (2.04 Å) O–Nb bond length. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1758964
title: Materials Data on BiRh by Materials Project

description: RhBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to two equivalent Rh and six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing RhBi6Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. Both Rh–Rh bond lengths are 2.88 Å. All Rh–Bi bond lengths are 2.81 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Rh atoms.
DOI: 10.17188/1758966
title: Materials Data on Y4MgCo by Materials Project

description: Y4MgCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Y bond distances ranging from 3.31–3.54 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Co atoms. All Y–Y bond lengths are 3.49 Å. All Y–Co bond lengths are 2.79 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Co bond lengths are 2.78 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.60 Å. Both Y–Co bond lengths are 3.48 Å. Co is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1758967
title: Materials Data on VSn3 by Materials Project

description: VSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve equivalent Sn atoms to form VSn12 cuboctahedra that share corners with six equivalent VSn12 cuboctahedra, corners with twelve equivalent SnV4Sn8 cuboctahedra, edges with eighteen equivalent SnV4Sn8 cuboctahedra, faces with eight equivalent VSn12 cuboctahedra, and faces with twelve equivalent SnV4Sn8 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.19 Å) V–Sn bond lengths. Sn is bonded to four equivalent V and eight equivalent Sn atoms to form distorted SnV4Sn8 cuboctahedra that share corners with four equivalent VSn12 cuboctahedra, corners with fourteen equivalent SnV4Sn8 cuboctahedra, edges with six equivalent VSn12 cuboctahedra, edges with twelve equivalent SnV4Sn8 cuboctahedra, faces with four equivalent VSn12 cuboctahedra, and faces with sixteen equivalent SnV4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.00–3.27 Å.
DOI: 10.17188/1758968
title: Materials Data on CrFeH18(NF)6 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: 10.17188/1758969
title: Materials Data on LiFePO4 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: 10.17188/1758970
title: Materials Data on K2FeF5 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: 10.17188/1758972
title: Materials Data on Eu2Cl2F by Materials Project

description: Eu2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2Cl2F cluster. Eu is bonded in a linear geometry to one Cl and one F atom. The Eu–Cl bond length is 2.55 Å. The Eu–F bond length is 2.33 Å. Cl is bonded in a single-bond geometry to one Eu atom. F is bonded in a linear geometry to two equivalent Eu atoms.
DOI: 10.17188/1758973
title: Materials Data on Yb2CoTe2(SO7)2 by Materials Project

description: Yb2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.73 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–2.03 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+, one Co2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb3+ and one Te4+ atom.
DOI: 10.17188/1758974
title: Materials Data on Sr(MnN)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: 10.17188/1758976
title: Materials Data on Rb2NaAsBr6 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: 10.17188/1758977
title: Materials Data on V(SO4)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: 10.17188/1758978
title: Materials Data on LiGa2Au by Materials Project

description: LiAuGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAuGa2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.69 Å. Au is bonded in a linear geometry to two equivalent Ga atoms. Both Au–Ga bond lengths are 2.50 Å. Ga is bonded in a linear geometry to one Li and one Au atom.
DOI: 10.17188/1758979
title: Materials Data on V2PO5 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: 10.17188/1758980
title: Materials Data on ZrPOs by Materials Project

description: ZrOsP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five equivalent P3- atoms. There are a spread of Zr–Os bond distances ranging from 2.93–3.01 Å. There are three shorter (2.77 Å) and two longer (2.79 Å) Zr–P bond lengths. Os1- is bonded in a 12-coordinate geometry to six equivalent Zr4+ and four equivalent P3- atoms. There are a spread of Os–P bond distances ranging from 2.43–2.48 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Zr4+ and four equivalent Os1- atoms.
DOI: 10.17188/1758981
title: Materials Data on LiGaBH3O5 by Materials Project

description: LiGaBH3O5 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two LiGaBH3O5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Ga–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom.
DOI: 10.17188/1758982
title: Materials Data on Hf2TcNi by Materials Project

description: Hf2TcNi 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 Tc and four equivalent Ni atoms. All Hf–Tc bond lengths are 2.80 Å. All Hf–Ni bond lengths are 2.80 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1758983
title: Materials Data on V2Cu3NiO6 by Materials Project

description: V2NiCu3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent VO6 octahedra. There are four shorter (2.09 Å) and two longer (2.12 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.50+, one Ni2+, and one Cu1+ atom. In the second O2- site, O2- is bonded to two equivalent V+3.50+, one Ni2+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OV2CuNi trigonal pyramids.
DOI: 10.17188/1758984
title: Materials Data on Cs2YInBr6 by Materials Project

description: Cs2YInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.19 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one In1+ atom.
DOI: 10.17188/1758985
title: Materials Data on Ca4TeN4 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: 10.17188/1758987
title: Materials Data on BaB2H10O9 by Materials Project

description: BaB2(H3O4)2H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two BaB2(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each BaB2(H3O4)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.
DOI: 10.17188/1758988
title: Materials Data on Cu3Pd2 by Materials Project

description: Pd2Cu3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to nine Cu atoms. There are eight shorter (2.62 Å) and one longer (2.89 Å) Pd–Cu bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Cu atoms. All Pd–Cu bond lengths are 2.59 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Pd and eight equivalent Cu atoms.
DOI: 10.17188/1758989
title: Materials Data on Ca2Si5Pt3 by Materials Project

description: Ca2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to three equivalent Pt and ten Si+0.80- atoms. There are one shorter (3.13 Å) and two longer (3.22 Å) Ca–Pt bond lengths. There are a spread of Ca–Si bond distances ranging from 3.04–3.29 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Si+0.80- atoms. There are four shorter (2.49 Å) and two longer (2.68 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to three equivalent Ca2+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.47 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Ca2+, three Pt, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Ca2+, three Pt, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Pt atoms.
DOI: 10.17188/1758990
title: Materials Data on Y2SnPd by Materials Project

description: Y2PdSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdSn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Sn atom. The Y–Pd bond length is 2.61 Å. The Y–Sn bond length is 2.83 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Sn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1758991
title: Materials Data on CsK2InF6 by Materials Project

description: CsK2InF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.47 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Cs1+, four equivalent K1+, and one In3+ atom.
DOI: 10.17188/1758992
title: Materials Data on LiV2(PO4)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: 10.17188/1758993
title: Materials Data on RbMg6Sb by Materials Project

description: RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to eight Mg and two equivalent Sb atoms. There are a spread of Rb–Mg bond distances ranging from 3.83–4.14 Å. Both Rb–Sb bond lengths are 3.79 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Rb, four Mg, and one Sb atom. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Sb bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.
DOI: 10.17188/1758994
title: Materials Data on Sc2CoPt by Materials Project

description: Sc2CoPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CoPt ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Co and one Pt atom. The Sc–Co bond length is 2.12 Å. The Sc–Pt bond length is 2.46 Å. Co is bonded in a linear geometry to two equivalent Sc atoms. Pt is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1758995
title: Materials Data on NbAgN2 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