cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688152
title: Materials Data on Na4Dy2(IrO4)3 by Materials Project

description: Na4Dy2(IrO4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with four equivalent IrO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, edges with six equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.45 Å. Dy3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.33 Å) and three longer (2.76 Å) Dy–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Dy3+, and one Ir+4.67+ atom to form distorted ONa2Dy2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Dy2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Dy2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Dy3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa4Ir2 octahedra, corners with four equivalent ONa2Dy2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Dy2Ir trigonal bipyramids, and faces with two equivalent ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1688153
title: Materials Data on CdIO4 by Materials Project

description: CdO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd is bonded to six O atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.94 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.99 Å. I is bonded in a distorted see-saw-like geometry to four O atoms.
DOI: 10.17188/1688154
title: Materials Data on NbFe2 by Materials Project

description: Fe2Nb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Fe atoms. All Nb–Nb bond lengths are 2.95 Å. All Nb–Fe bond lengths are 2.83 Å. Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å.
DOI: 10.17188/1688155
title: Materials Data on Sn3Ir2S3 by Materials Project

description: Ir2Sn3S3 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Sn and three equivalent S atoms to form distorted corner-sharing IrSn3S3 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. All Ir–Sn bond lengths are 2.72 Å. All Ir–S bond lengths are 2.32 Å. Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Sn atoms. There are one shorter (2.87 Å) and one longer (3.11 Å) Sn–Sn bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir and one S atom. The S–S bond length is 2.29 Å.
DOI: 10.17188/1688156
title: Materials Data on YMg5 by Materials Project

description: Mg5Y is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and ten longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.31 Å. All Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Y bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Y–Y bond lengths are 3.26 Å.
DOI: 10.17188/1688158
title: Materials Data on TbNp3 by Materials Project

description: Np3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with twelve equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Np–Np bond lengths. All Np–Tb bond lengths are 3.25 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Tb atoms to form NpTb4Np8 cuboctahedra that share corners with four equivalent NpTb4Np8 cuboctahedra, corners with eight equivalent TbNp12 cuboctahedra, edges with twenty-four NpTb4Np8 cuboctahedra, faces with six equivalent TbNp12 cuboctahedra, and faces with twelve NpTb4Np8 cuboctahedra. All Np–Tb bond lengths are 3.24 Å. Tb is bonded to twelve Np atoms to form TbNp12 cuboctahedra that share corners with four equivalent TbNp12 cuboctahedra, corners with eight equivalent NpTb4Np8 cuboctahedra, edges with eight equivalent TbNp12 cuboctahedra, edges with sixteen equivalent NpTb4Np8 cuboctahedra, faces with four equivalent TbNp12 cuboctahedra, and faces with fourteen NpTb4Np8 cuboctahedra.
DOI: 10.17188/1688159
title: Materials Data on SI3O10 by Materials Project

description: SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.
DOI: 10.17188/1688161
title: Materials Data on ZrTaTc2 by Materials Project

description: ZrTaTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTaTc2 ribbons oriented in the (1, 0, 0) direction. Zr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.35 Å. Ta4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ta–Tc bond lengths are 2.27 Å. Tc3- is bonded in a linear geometry to one Zr2+ and one Ta4+ atom.
DOI: 10.17188/1688162
title: Materials Data on Gd(SiPt)2 by Materials Project

description: GdPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Gd–Pt bond lengths are 3.30 Å. All Gd–Si bond lengths are 3.29 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Si atoms. All Pt–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Pt atoms.
DOI: 10.17188/1688163
title: Materials Data on Dy(AsO)2 by Materials Project

description: Dy(AsO)2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Dy(AsO)2 clusters. Dy3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 2.13 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a distorted linear geometry to one Dy3+ and one As+0.50+ atom.
DOI: 10.17188/1688165
title: Materials Data on K2TbCl5 by Materials Project

description: K2TbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.42 Å. Tb3+ is bonded to seven Cl1- atoms to form distorted edge-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.70–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Tb3+ atoms. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Tb3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Tb trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Tb3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Tb trigonal bipyramids.
DOI: 10.17188/1688166
title: Materials Data on Ce2MgCo9 by Materials Project

description: Ce2MgCo9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.33 Å) Mg–Ce bond lengths. There are a spread of Mg–Co bond distances ranging from 2.82–3.01 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Mg and eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.85–3.22 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.83–2.99 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.85 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to one Mg, four Ce, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoCe4MgCo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.51 Å. In the fourth Co site, Co is bonded to two equivalent Mg, three Ce, and seven Co atoms to form a mixture of face, edge, and corner-sharing CoCe3Mg2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded to three equivalent Mg, three equivalent Ce, and six Co atoms to form CoCe3Mg3Co6 cuboctahedra that share corners with twelve CoCe4MgCo7 cuboctahedra, edges with six equivalent CoCe3Mg3Co6 cuboctahedra, and faces with eighteen CoCe4MgCo7 cuboctahedra.
DOI: 10.17188/1688167
title: Materials Data on CeYPd6 by Materials Project

description: CeYPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent YPd12 cuboctahedra, faces with two equivalent YPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.94 Å) Ce–Pd bond lengths. Y is bonded to twelve Pd atoms to form YPd12 cuboctahedra that share corners with four equivalent YPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, and faces with four equivalent YPd12 cuboctahedra. There are four shorter (2.94 Å) and eight longer (2.95 Å) Y–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Y atoms.
DOI: 10.17188/1688168
title: Materials Data on CaTlCl5O7 by Materials Project

description: CaTlO7Cl5 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaTlO7Cl5 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.80 Å. Tl is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.18 Å) and two longer (2.32 Å) Tl–O bond lengths. Both Tl–Cl bond lengths are 3.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Tl, and one Cl atom. The O–Cl bond length is 1.67 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1688169
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: 10.17188/1688170
title: Materials Data on TbAlNi4 by Materials Project

description: TbNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.16 Å. All Tb–Al bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.46 Å. Both Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing NiTb4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Ni atoms.
DOI: 10.17188/1688172
title: Materials Data on MgTiCoS4 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: 10.17188/1688173
title: Materials Data on V6O5F8 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: 10.17188/1688174
title: Materials Data on BaMg4Si3 by Materials Project

description: BaMg4Si3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Mg and eight equivalent Si atoms. All Ba–Mg bond lengths are 3.58 Å. All Ba–Si bond lengths are 3.49 Å. Mg is bonded to two equivalent Ba and four Si atoms to form a mixture of distorted edge, corner, and face-sharing MgBa2Si4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.80 Å) Mg–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1688175
title: Materials Data on LaScSb by Materials Project

description: LaScSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.33 Å) and one longer (3.39 Å) La–Sb bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Sc atoms.