cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727013
title: Materials Data on DySiPt2 by Materials Project

description: DyPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Dy–Pt bond distances ranging from 3.00–3.17 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.02 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Dy and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.50–2.63 Å. Si is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pt atoms.
DOI: 10.17188/1727014
title: Materials Data on Pm2GaSn by Materials Project

description: Pm2GaSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Pm–Ga bond lengths are 3.27 Å. All Pm–Sn bond lengths are 3.27 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1727015
title: Materials Data on Y2CI2 by Materials Project

description: Y2CI2 is Calaverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Y2CI2 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded to three equivalent C4- and three equivalent I1- atoms to form a mixture of edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–C bond lengths are 2.60 Å. All Y–I bond lengths are 3.12 Å. C4- is bonded to six equivalent Y3+ atoms to form edge-sharing CY6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1727016
title: Materials Data on Ba2SrCa by Materials Project

description: Ba2SrCa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2SrCa ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Sr and one Ca atom. The Ba–Sr bond length is 4.01 Å. The Ba–Ca bond length is 3.97 Å. Sr is bonded in a linear geometry to two equivalent Ba atoms. Ca is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1727017
title: Materials Data on NdMo5O8 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: 10.17188/1727018
title: Materials Data on KEuH2S2O9 by Materials Project

description: KEuH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.36 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.72 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Eu3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Eu3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Eu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Eu3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Eu3+, and one S6+ atom.
DOI: 10.17188/1727019
title: Materials Data on LiCoBO3 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: 10.17188/1727020
title: Materials Data on Sr2Cr2O7 by Materials Project

description: Sr2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.82 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Cr5+ atom to form distorted edge-sharing OSr3Cr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom.
DOI: 10.17188/1727021
title: Materials Data on Sr2TaInO6 by Materials Project

description: Sr2TaInO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.88 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. All Ta–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.17 Å) and four longer (2.18 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ta5+, and one In3+ atom.
DOI: 10.17188/1727022
title: Materials Data on CoF3 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: 10.17188/1727023
title: Materials Data on LiLa(CO3)2 by Materials Project

description: LiLa(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–O bond length. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.
DOI: 10.17188/1727024
title: Materials Data on CCl2 by Materials Project

description: CCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve dichloromethane molecules. C2+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both C–Cl bond lengths are 1.74 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1727025
title: Materials Data on Fe2NiSe4 by Materials Project

description: Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with five equivalent NiSe5 trigonal bipyramids, edges with two equivalent FeSe6 octahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Fe–Se bond distances ranging from 2.38–2.44 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. Ni2+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with five equivalent FeSe6 octahedra, corners with two equivalent NiSe5 trigonal bipyramids, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ni–Se bond distances ranging from 2.34–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom.
DOI: 10.17188/1727026
title: Materials Data on Li5V(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: 10.17188/1727027
title: Materials Data on LiV2NiO6 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: 10.17188/1727028
title: Materials Data on Zr3Sb4Pt3 by Materials Project

description: Zr3Pt3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to four equivalent Pt2- and eight equivalent Sb+1.50- atoms. All Zr–Pt bond lengths are 2.91 Å. There are four shorter (3.19 Å) and four longer (3.38 Å) Zr–Sb bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Sb+1.50- atoms. All Pt–Sb bond lengths are 2.70 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Zr4+ and three equivalent Pt2- atoms.
DOI: 10.17188/1727029
title: Materials Data on LiNi2(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: 10.17188/1727030
title: Materials Data on Ca2FeSbO6 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: 10.17188/1727031
title: Materials Data on Mg2MnNb2O8 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: 10.17188/1727032
title: Materials Data on Ca6Cd32Cu by Materials Project

description: Ca6CuCd32 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.37–3.82 Å. Cu is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cu–Cd bond lengths are 2.90 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four equivalent Ca and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca and six Cd atoms. There are three shorter (3.02 Å) and three longer (3.03 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted face-sharing CdCa2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.34 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca, one Cu, and eight Cd atoms. There are one shorter (2.91 Å) and four longer (3.09 Å) Cd–Cd bond lengths.
DOI: 10.17188/1727033
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1727034
title: Materials Data on Sr10Fe4Co(MoO6)5 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: 10.17188/1727035
title: Materials Data on Cu3As by Materials Project

description: Cu3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a see-saw-like geometry to four equivalent As3- atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Cu–As bond lengths. As3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of face and corner-sharing AsCu12 cuboctahedra.
DOI: 10.17188/1727036
title: Materials Data on AgBr by Materials Project

description: AgBr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Ag–Br bond lengths are 3.12 Å. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ag1+ atoms.
DOI: 10.17188/1727037
title: Materials Data on MnCr4CdSe8 by Materials Project

description: Cr4MnCdSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.58 Å) Cr–Se bond lengths. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–Se bond lengths are 2.54 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–Se bond lengths are 2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three equivalent SeCr3Cd tetrahedra, corners with nine equivalent SeMnCr3 trigonal pyramids, and edges with three equivalent SeCr3Cd tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SeMnCr3 trigonal pyramids that share corners with nine equivalent SeCr3Cd tetrahedra, corners with three equivalent SeMnCr3 trigonal pyramids, and edges with three equivalent SeMnCr3 trigonal pyramids.
DOI: 10.17188/1727038
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgIn2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to seven In atoms. There are a spread of Mg–In bond distances ranging from 3.18–3.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second In site, In is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1727039
title: Materials Data on Pr8Sb14Rh17 by Materials Project

description: Pr8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.11–3.72 Å. There are a spread of Pr–Sb bond distances ranging from 3.29–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.46–3.67 Å. There are four shorter (3.38 Å) and four longer (3.48 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded in a 4-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.18–3.69 Å. There are four shorter (3.39 Å) and two longer (3.40 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.17–3.65 Å. There are a spread of Pr–Sb bond distances ranging from 3.26–3.81 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Pr, three Rh, and four Sb atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Rh–Rh bond lengths. There are two shorter (2.69 Å) and two longer (2.71 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.55–2.67 Å. In the fourth Rh site, Rh is bonded to four Pr and four Sb atoms to form a mixture of distorted face and edge-sharing RhPr4Sb4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.69 Å) Rh–Sb bond lengths. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.66 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.59–2.69 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are four shorter (2.68 Å) and one longer (2.77 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Pr, five Rh, and one Sb atom. The Sb–Sb bond length is 3.11 Å. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.