cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747997
title: Materials Data on K2NaLaCl6 by Materials Project

description: K2NaLaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent LaCl6 octahedra. All K–Cl bond lengths are 3.89 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.76 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one La3+ atom.
DOI: 10.17188/1747998
title: Materials Data on ScTlCd by Materials Project

description: ScCdTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Sc–Cd bond lengths are 2.98 Å. All Sc–Tl bond lengths are 2.98 Å. Cd is bonded to four equivalent Sc atoms to form distorted CdSc4 tetrahedra that share corners with four equivalent TlSc4 tetrahedra, corners with twelve equivalent CdSc4 tetrahedra, and edges with six equivalent TlSc4 tetrahedra. Tl is bonded to four equivalent Sc atoms to form distorted TlSc4 tetrahedra that share corners with four equivalent CdSc4 tetrahedra, corners with twelve equivalent TlSc4 tetrahedra, and edges with six equivalent CdSc4 tetrahedra.
DOI: 10.17188/1747999
title: Materials Data on Yb3Cu by Materials Project

description: Yb3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Cu atoms to form distorted YbYb8Cu4 cuboctahedra that share corners with twelve equivalent YbYb8Cu4 cuboctahedra, edges with eight equivalent CuYb12 cuboctahedra, edges with sixteen equivalent YbYb8Cu4 cuboctahedra, faces with four equivalent CuYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Cu4 cuboctahedra. All Yb–Yb bond lengths are 3.44 Å. All Yb–Cu bond lengths are 3.44 Å. Cu is bonded to twelve equivalent Yb atoms to form CuYb12 cuboctahedra that share corners with twelve equivalent CuYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Cu4 cuboctahedra, faces with six equivalent CuYb12 cuboctahedra, and faces with twelve equivalent YbYb8Cu4 cuboctahedra.
DOI: 10.17188/1748000
title: Materials Data on Pr3Se3N by Materials Project

description: Pr3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–Se bond distances ranging from 2.97–3.33 Å. In the second Pr3+ site, Pr3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing PrSe5N octahedra. The Pr–N bond length is 2.30 Å. There are four shorter (3.00 Å) and one longer (3.24 Å) Pr–Se bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Pr–N bond lengths are 2.45 Å. There are a spread of Pr–Se bond distances ranging from 3.03–3.30 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SePr6 octahedra, corners with two equivalent SePr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, and edges with three equivalent SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with five equivalent SePr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SePr6 octahedra, an edgeedge with one SePr5 square pyramid, and edges with two equivalent NPr4 tetrahedra. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 square pyramids that share corners with five equivalent SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SePr6 octahedra, edges with four equivalent SePr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°.
DOI: 10.17188/1748001
title: Materials Data on Ni3OF5 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: 10.17188/1748002
title: Materials Data on K9Ce(PS4)4 by Materials Project

description: K9Ce(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.88 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.52 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.53 Å. In the fifth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share edges with two equivalent CeS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.26–3.36 Å. Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.99–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one CeS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one CeS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1748003
title: Materials Data on Li14Cr9(P2O7)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: 10.17188/1748004
title: Materials Data on LiMnSbO4 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: 10.17188/1748005
title: Materials Data on Sr4PtN4 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: 10.17188/1748006
title: Materials Data on Mn2Sb2O7 by Materials Project

description: Mn2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent MnO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.23 Å) and six longer (2.54 Å) Mn–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Sb–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Mn2+ atoms to form corner-sharing OMn4 tetrahedra.
DOI: 10.17188/1748007
title: Materials Data on Li2FePCO7 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: 10.17188/1748009
title: Materials Data on CeGePd by Materials Project

description: CePdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.03–3.27 Å. There are a spread of Ce–Ge bond distances ranging from 3.10–3.33 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ce, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.81 Å. There are two shorter (2.57 Å) and one longer (2.94 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1748010
title: Materials Data on BaV8O21 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: 10.17188/1748011
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.44–3.60 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1748012
title: Materials Data on Yb3Co by Materials Project

description: Yb3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Yb–Co bond distances ranging from 2.82–3.29 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Yb–Co bond lengths. Co is bonded in a 6-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1748013
title: Materials Data on KInSe2 by Materials Project

description: KInSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form distorted KSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra and corners with four equivalent KSe4 trigonal pyramids. All K–Se bond lengths are 3.29 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent KSe4 trigonal pyramids. All In–Se bond lengths are 2.63 Å. Se2- is bonded to two equivalent K1+ and two equivalent In3+ atoms to form distorted corner-sharing SeK2In2 trigonal pyramids.
DOI: 10.17188/1748014
title: Materials Data on Ca2Al2FeSi4BHO16 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: 10.17188/1748015
title: Materials Data on Li5FeO3F 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: 10.17188/1748016
title: Materials Data on Zn(Co2O5)2 by Materials Project

description: Zn(Co2O5)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn(Co2O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share edges with six CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.04 Å) Zn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Co and one Zn atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co and one Zn atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.
DOI: 10.17188/1748017
title: Materials Data on RbAlCu(PO4)2 by Materials Project

description: RbCuAl(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.46 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.55 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1748018
title: Materials Data on RbEr(MoO4)2 by Materials Project

description: RbEr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.04 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom.
DOI: 10.17188/1748020
title: Materials Data on Hf2InCu2 by Materials Project

description: Hf2Cu2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.69 Å) and four longer (2.80 Å) Hf–Cu bond lengths. All Hf–In bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Hf–Cu bond lengths. All Hf–In bond lengths are 3.13 Å. Cu is bonded in a 9-coordinate geometry to six Hf, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to eight Hf and four equivalent Cu atoms.
DOI: 10.17188/1748021
title: Materials Data on CsRb2AsCl6 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: 10.17188/1748022
title: Materials Data on Yb5(Co2Ge5)2 by Materials Project

description: Yb5Co4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Co and twelve Ge atoms. All Yb–Co bond lengths are 3.15 Å. There are eight shorter (2.96 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Co and eight Ge atoms to form distorted face-sharing YbCo4Ge8 cuboctahedra. All Yb–Co bond lengths are 3.05 Å. There are a spread of Yb–Ge bond distances ranging from 2.87–3.04 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.28 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.34 Å. Co is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Co, and three Ge atoms. There are one shorter (2.80 Å) and two longer (2.94 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Yb, two equivalent Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.94 Å.
DOI: 10.17188/1748023
title: Materials Data on Li3Mn4(BO3)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