cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757628
title: Materials Data on HoCo4Ni by Materials Project

description: HoCo4Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ni atoms. There are three shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Co bond lengths. All Ho–Ni bond lengths are 2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Co9 cuboctahedra, corners with twelve equivalent CoHo4Co6Ni2 cuboctahedra, edges with six equivalent CoHo3Co6Ni3 cuboctahedra, faces with three equivalent NiHo3Co9 cuboctahedra, and faces with twenty CoHo3Co6Ni3 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.83 Å. In the second Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent Ni atoms to form CoHo4Co6Ni2 cuboctahedra that share corners with four equivalent NiHo3Co9 cuboctahedra, corners with twenty CoHo3Co6Ni3 cuboctahedra, edges with ten equivalent CoHo4Co6Ni2 cuboctahedra, faces with six equivalent NiHo3Co9 cuboctahedra, and faces with sixteen CoHo3Co6Ni3 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.42 Å. Ni is bonded to three equivalent Ho and nine Co atoms to form distorted NiHo3Co9 cuboctahedra that share corners with twenty-one CoHo3Co6Ni3 cuboctahedra, edges with six equivalent NiHo3Co9 cuboctahedra, faces with two equivalent NiHo3Co9 cuboctahedra, and faces with twenty-one CoHo3Co6Ni3 cuboctahedra.
DOI: 10.17188/1757629
title: Materials Data on Li3NiPCO7 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: 10.17188/1757630
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.88 Å) and four longer (2.92 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.93–2.20 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1757631
title: Materials Data on Cd(PO4)2 by Materials Project

description: Cd(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cd atom.
DOI: 10.17188/1757632
title: Materials Data on Li2FeP2HO8 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: 10.17188/1757633
title: Materials Data on TlFe2S3 by Materials Project

description: Fe2TlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1757634
title: Materials Data on Li2CrO2 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: 10.17188/1757635
title: Materials Data on Zr6NiSn2 by Materials Project

description: Zr6NiSn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sn atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Sn atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Sn bond lengths are 3.03 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1757637
title: Materials Data on Li2MgPb by Materials Project

description: Li2MgPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Li, four equivalent Mg, and six equivalent Pb atoms. All Li–Li bond lengths are 2.99 Å. All Li–Mg bond lengths are 2.99 Å. All Li–Pb bond lengths are 3.45 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pb atoms to form distorted edge-sharing LiLi4Pb4 tetrahedra. All Li–Pb bond lengths are 2.99 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Mg–Pb bond lengths are 2.99 Å. Pb is bonded in a body-centered cubic geometry to ten Li and four equivalent Mg atoms.
DOI: 10.17188/1757638
title: Materials Data on PrBi3 by Materials Project

description: PrBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Bi atoms to form a mixture of corner, edge, and face-sharing PrBi12 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.65 Å) Pr–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1757639
title: Materials Data on LiHfHg2 by Materials Project

description: LiHfHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHfHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.74 Å. Hf is bonded in a linear geometry to two equivalent Hg atoms. Both Hf–Hg bond lengths are 2.96 Å. Hg is bonded in a linear geometry to one Li and one Hf atom.
DOI: 10.17188/1757640
title: Materials Data on CeAl4Si2Ir by Materials Project

description: CeIrAl4Si2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Al and eight equivalent Si atoms. All Ce–Al bond lengths are 3.37 Å. All Ce–Si bond lengths are 3.22 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.52 Å. Al is bonded to two equivalent Ce, two equivalent Ir, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing AlCe2Si2Ir2 tetrahedra. Both Al–Si bond lengths are 2.59 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Al, and one Si atom. The Si–Si bond length is 2.27 Å.
DOI: 10.17188/1757641
title: Materials Data on Li3CoPCO7 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: 10.17188/1757642
title: Materials Data on Nb2TcNi by Materials Project

description: Nb2TcNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcNi ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Ni atom. The Nb–Tc bond length is 2.29 Å. The Nb–Ni bond length is 2.38 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Ni is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1757643
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.98 Å) and four longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.00 Å) and four longer (2.15 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.80–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1757644
title: Materials Data on CaTiCu(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: 10.17188/1757645
title: Materials Data on Sr3Sc3N5 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: 10.17188/1757646
title: Materials Data on Nd5Si3O13 by Materials Project

description: Nd5Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.50 Å) Nd–O bond lengths. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom.
DOI: 10.17188/1757650
title: Materials Data on MnPb(SO4)2 by Materials Project

description: PbMn(SO4)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Pb2+, and one S6+ atom.
DOI: 10.17188/1757651
title: Materials Data on Rb8Zr(MoO4)6 by Materials Project

description: Rb8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.48 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom.
DOI: 10.17188/1757653
title: Materials Data on Li2FeP3O10 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: 10.17188/1757654
title: Materials Data on Zr2AlFe3 by Materials Project

description: Zr2Fe3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.03 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are three shorter (2.93 Å) and six longer (2.95 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.97 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.54 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, faces with two equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.
DOI: 10.17188/1757655
title: Materials Data on KBi(WO4)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: 10.17188/1757665
title: Materials Data on Yb2Br2O by Materials Project

description: Yb2OBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OBr2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Yb–O bond length is 2.06 Å. The Yb–Br bond length is 2.66 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. Br1- is bonded in a single-bond geometry to one Yb2+ atom.
DOI: 10.17188/1757666
title: Materials Data on Yb3Pb by Materials Project

description: Yb3Pb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a distorted see-saw-like geometry to four equivalent Pb atoms. There are two shorter (3.46 Å) and two longer (3.56 Å) Yb–Pb bond lengths. Pb is bonded to twelve equivalent Yb atoms to form a mixture of corner and face-sharing PbYb12 cuboctahedra.
DOI: 10.17188/1757667
title: Materials Data on Ca2ScReO6 by Materials Project

description: Ca2ScReO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–3.13 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Sc–O bond lengths are 2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom.