cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714738
title: Materials Data on CaAl2(OF)4 by Materials Project

description: CaAl2(OF)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Ca–O bond lengths are 2.77 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form edge-sharing AlO4F2 octahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Al–O bond length. Both Al–F bond lengths are 1.88 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form distorted edge-sharing AlO4F2 octahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom.
DOI: 10.17188/1714739
title: Materials Data on AcEuMg2 by Materials Project

description: Mg2AcEu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Eu atoms. All Mg–Ac bond lengths are 3.54 Å. All Mg–Eu bond lengths are 3.54 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1714740
title: Materials Data on NdTiCrO5 by Materials Project

description: NdCrTiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.57 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO5 square pyramids and edges with two equivalent TiO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with four equivalent TiO6 octahedra and an edgeedge with one CrO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1714741
title: Materials Data on TiZnAg(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: 10.17188/1714742
title: Materials Data on CoSiN2 by Materials Project

description: CoSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Co2+ is bonded to four equivalent N3- atoms to form CoN4 tetrahedra that share corners with four equivalent CoN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Co–N bond lengths are 1.95 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent CoN4 tetrahedra. All Si–N bond lengths are 1.75 Å. N3- is bonded to two equivalent Co2+ and two equivalent Si4+ atoms to form corner-sharing NCo2Si2 tetrahedra.
DOI: 10.17188/1714743
title: Materials Data on Li5Mn2Fe3(PO4)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: 10.17188/1714744
title: Materials Data on Li5Fe5Si7O24 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: 10.17188/1714745
title: Materials Data on MgZnNi2 by Materials Project

description: MgNi2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.56 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zn atoms. All Ni–Zn bond lengths are 2.56 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1714746
title: Materials Data on Nd5S8 by Materials Project

description: Nd5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S+1.88- atoms to form NdS6 octahedra that share corners with three equivalent NdS4 tetrahedra and edges with six equivalent NdS6 octahedra. There are three shorter (2.78 Å) and three longer (2.91 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing NdS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Nd–S bond lengths are 2.73 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent Nd3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids.
DOI: 10.17188/1714747
title: Materials Data on Li2(NiO2)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: 10.17188/1714748
title: Materials Data on As2PbO8 by Materials Project

description: PbAs2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.26 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of As–O bond distances ranging from 1.69–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one As atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Pb and one As atom. In the sixth O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.37 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Pb and one As atom.
DOI: 10.17188/1714749
title: Materials Data on U12FeNi by Materials Project

description: U12FeNi crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted T-shaped geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.70–3.34 Å. In the second U site, U is bonded in a 4-coordinate geometry to five U, one Fe, and one Ni atom. The U–U bond length is 2.57 Å. The U–Fe bond length is 2.77 Å. The U–Ni bond length is 2.79 Å. Fe is bonded in a distorted q6 geometry to eight equivalent U and two equivalent Ni atoms. Both Fe–Ni bond lengths are 2.60 Å. Ni is bonded in a distorted q6 geometry to eight equivalent U and two equivalent Fe atoms.
DOI: 10.17188/1714750
title: Materials Data on Ba3(Mo9O14)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: 10.17188/1714751
title: Materials Data on NaSbWO7 by Materials Project

description: NaWSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.97 Å) W–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one W, and one Sb atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded to two equivalent Na and two equivalent Sb atoms to form distorted corner-sharing ONa2Sb2 tetrahedra.
DOI: 10.17188/1714752
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms.
DOI: 10.17188/1714753
title: Materials Data on NaMg2V3O10 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: 10.17188/1714754
title: Materials Data on Cr3InO8 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: 10.17188/1714755
title: Materials Data on CrB2W by Materials Project

description: WCrB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. W3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.28–2.35 Å. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.47 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent W3+, four equivalent Cr3+, 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 four equivalent W3+, three equivalent Cr3+, and two equivalent B3- atoms.
DOI: 10.17188/1714756
title: Materials Data on Zr(ClO4)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: 10.17188/1714757
title: Materials Data on CeSiGe by Materials Project

description: CeGeSi is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded to six equivalent Ge and six equivalent Si atoms to form a mixture of face and edge-sharing CeSi6Ge6 cuboctahedra. There are four shorter (3.17 Å) and two longer (3.34 Å) Ce–Ge bond lengths. There are two shorter (3.15 Å) and four longer (3.16 Å) Ce–Si bond lengths. Ge is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ge, and one Si atom. Both Ge–Ge bond lengths are 2.50 Å. The Ge–Si bond length is 2.46 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ce, one Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1714758
title: Materials Data on Re3H by Materials Project

description: Re3H is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Re and four equivalent H atoms. All Re–Re bond lengths are 2.59 Å. All Re–H bond lengths are 2.59 Å. In the second Re site, Re is bonded in a body-centered cubic geometry to eight equivalent Re atoms. H is bonded in a distorted body-centered cubic geometry to eight equivalent Re atoms.
DOI: 10.17188/1714759
title: Materials Data on La(AsRh)2 by Materials Project

description: La(RhAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight Rh and eight As atoms. There are four shorter (3.32 Å) and four longer (3.36 Å) La–Rh bond lengths. There are four shorter (3.28 Å) and four longer (3.29 Å) La–As bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent La and four equivalent As atoms. All Rh–As bond lengths are 2.57 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent La and five As atoms. There are one shorter (2.46 Å) and four longer (2.48 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent La and five Rh atoms.
DOI: 10.17188/1714760
title: Materials Data on FeSnPt by Materials Project

description: FePtSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.55 Å. All Fe–Pt bond lengths are 2.70 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Pt bond lengths are 2.72 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.42 Å) and one longer (2.64 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.62 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six Sn atoms to form distorted edge-sharing PtSn6 octahedra. There are three shorter (2.72 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a 7-coordinate geometry to one Fe and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.78 Å. In the third Pt site, Pt is bonded in a distorted body-centered cubic geometry to five Fe and three equivalent Sn atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to four Fe and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.69 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms.
DOI: 10.17188/1714762
title: Materials Data on NaZn2Au by Materials Project

description: NaAuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAuZn2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Zn atoms. Both Na–Zn bond lengths are 2.91 Å. Au is bonded in a linear geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.54 Å. Zn is bonded in a linear geometry to one Na and one Au atom.
DOI: 10.17188/1714764
title: Materials Data on LiV2O4 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: 10.17188/1714765
title: Materials Data on ZnSO5 by Materials Project

description: ZnSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Zn–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom.
DOI: 10.17188/1714766
title: Materials Data on Y2FeSi2 by Materials Project

description: Y2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.90–3.25 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with four equivalent YSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent YSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one YSi6 pentagonal pyramid. There are a spread of Y–Si bond distances ranging from 2.86–3.21 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent YSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.89 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1714767
title: Materials Data on Ta2TcOs by Materials Project

description: Ta2TcOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2TcOs ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Tc and one Os atom. The Ta–Tc bond length is 2.23 Å. The Ta–Os bond length is 2.27 Å. Tc is bonded in a linear geometry to two equivalent Ta atoms. Os is bonded in a linear geometry to two equivalent Ta atoms.