cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687973
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.13–3.55 Å. Bi is bonded in a 1-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1687974
title: Materials Data on HoAgSe2 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: 10.17188/1687975
title: Materials Data on BaMnVF7 by Materials Project

description: BaVMnF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.06 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–F bond distances ranging from 1.94–2.05 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.01 Å) and two longer (2.15 Å) V–F bond lengths. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V3+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V3+, and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V3+, and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Mn2+ atom.
DOI: 10.17188/1687976
title: Materials Data on Ba3MoN3 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: 10.17188/1687978
title: Materials Data on LaPmTl2 by Materials Project

description: PmLaTl2 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 eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.42 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.42 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent La atoms.
DOI: 10.17188/1687980
title: Materials Data on V4O5F7 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: 10.17188/1687981
title: Materials Data on Y5SbPd2 by Materials Project

description: Y5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted YSb2Pd4 octahedra that share corners with six equivalent YSb2Pd4 octahedra, corners with sixteen equivalent YSb2Pd3 trigonal bipyramids, and faces with eight equivalent YSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Y–Pd bond lengths are 3.02 Å. Both Y–Sb bond lengths are 3.45 Å. In the second Y site, Y is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted YSb2Pd3 trigonal bipyramids that share corners with four equivalent YSb2Pd4 octahedra, corners with twelve equivalent YSb2Pd3 trigonal bipyramids, edges with seven equivalent YSb2Pd3 trigonal bipyramids, faces with two equivalent YSb2Pd4 octahedra, and a faceface with one YSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are two shorter (3.01 Å) and one longer (3.02 Å) Y–Pd bond lengths. Both Y–Sb bond lengths are 3.29 Å. Pd is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded in a 10-coordinate geometry to ten Y atoms.
DOI: 10.17188/1687982
title: Materials Data on Mg2NiH2 by Materials Project

description: Mg2NiH2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Mg–H bond distances ranging from 2.22–2.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.54 Å. In the second Ni site, Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.53 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of corner and edge-sharing HMg4Ni square pyramids. In the second H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of corner and edge-sharing HMg4Ni square pyramids.
DOI: 10.17188/1687983
title: Materials Data on Ba3LaIn(WO6)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: 10.17188/1687984
title: Materials Data on Li2V3SnO8 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: 10.17188/1687985
title: Materials Data on Dy(CuS)3 by Materials Project

description: Dy(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Dy–S bond lengths are 2.74 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1687986
title: Materials Data on Ga5Ir3 by Materials Project

description: Ir3Ga5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.46–2.96 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.76 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Ir–Ga bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.57 Å) and four longer (2.64 Å) Ir–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms.
DOI: 10.17188/1687987
title: Materials Data on KYbI3 by Materials Project

description: KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.
DOI: 10.17188/1687988
title: Materials Data on KRb2CrF6 by Materials Project

description: Rb2KCrF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are eight shorter (3.11 Å) and four longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.36 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.57 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent CrF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one CrF6 octahedra, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of K–F bond distances ranging from 2.54–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom.
DOI: 10.17188/1687989
title: Materials Data on YAsS by Materials Project

description: YSAs is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Y–As bond distances ranging from 3.12–3.19 Å. There are a spread of Y–S bond distances ranging from 2.80–2.86 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.91 Å. S2- is bonded to five equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 trigonal bipyramids.
DOI: 10.17188/1687990
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: 10.17188/1687992
title: Materials Data on Sr6V9(S11O)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: 10.17188/1687993
title: Materials Data on Li4Mn3Nb2V3O16 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: 10.17188/1687995
title: Materials Data on Y6Mn11S20 by Materials Project

description: Y6Mn11S20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.34 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Y–S bond distances ranging from 2.61–3.04 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Y–S bond distances ranging from 2.60–3.08 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.41–2.57 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.43–2.54 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.45–2.56 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.41–2.56 Å. In the fifth Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.56 Å) Mn–S bond lengths. In the sixth Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.44–2.57 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Mn2+ atom to form distorted SY4Mn trigonal bipyramids that share corners with seven SY4Mn trigonal bipyramids and edges with three equivalent SY5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with seven SY5 trigonal bipyramids and edges with six SY4Mn trigonal bipyramids. In the third S2- site, S2- is bonded in a linear geometry to two Y3+ atoms. In the fourth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with eight SY4Mn trigonal bipyramids and edges with six SY5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Y3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Mn2+ atoms. In the seventh S2- site, S2- is bonded in a distorted square co-planar geometry to four Mn2+ atoms. In the eighth S2- site, S2- is bonded in a distorted square co-planar geometry to four Mn2+ atoms. In the ninth S2- site, S2- is bonded in a distorted square co-planar geometry to four Mn2+ atoms. In the tenth S2- site, S2- is bonded in a distorted square co-planar geometry to four Mn2+ atoms.
DOI: 10.17188/1687996
title: Materials Data on La3AuI3 by Materials Project

description: La3AuI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Au and four equivalent I atoms to form a mixture of edge and corner-sharing LaAu2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. Both La–Au bond lengths are 3.03 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) La–I bond lengths. Au is bonded to six equivalent La atoms to form edge-sharing AuLa6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1687997
title: Materials Data on HfZrFe4 by Materials Project

description: HfZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Hf–Zr bond lengths are 3.04 Å. All Hf–Fe bond lengths are 2.91 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.91 Å. Fe is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeHf3Zr3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.48 Å.
DOI: 10.17188/1687998
title: Materials Data on K2Te2Pd by Materials Project

description: K2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to one Pd2+ and two equivalent Te2- atoms. The K–Pd bond length is 3.07 Å. Both K–Te bond lengths are 3.53 Å. Pd2+ is bonded to two equivalent K1+ and four equivalent Te2- atoms to form edge-sharing PdK2Te4 octahedra. All Pd–Te bond lengths are 2.67 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1687999
title: Materials Data on SiO2 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: 10.17188/1688000
title: Materials Data on Ce3Ga2 by Materials Project

description: Ce3Ga2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ce–Ga bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.06 Å) and four longer (3.09 Å) Ce–Ga bond lengths. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.02 Å) and four longer (3.18 Å) Ce–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to eight Ce and two equivalent Ga atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Ga–Ga bond lengths.
DOI: 10.17188/1688002
title: Materials Data on Tb2MgSe4 by Materials Project

description: MgTb2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.74 Å) and four longer (3.31 Å) Mg–Se bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.84–3.28 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tb3+ atoms.
DOI: 10.17188/1688003
title: Materials Data on Mn3(PO4)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: 10.17188/1688004
title: Materials Data on Pr(ZnGa)2 by Materials Project

description: Pr(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Pr–Zn bond lengths are 3.27 Å. All Pr–Ga bond lengths are 3.43 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Pr, one Zn, and four equivalent Ga atoms. The Zn–Zn bond length is 2.44 Å. All Zn–Ga bond lengths are 2.59 Å. Ga is bonded to four equivalent Pr and four equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing GaPr4Zn4 tetrahedra.
DOI: 10.17188/1688007
title: Materials Data on Dy4Co3 by Materials Project

description: Dy4Co3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Dy–Co bond distances ranging from 2.84–3.04 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Dy–Co bond distances ranging from 2.79–3.09 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Co atoms. All Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. In the third Co site, Co is bonded in a 6-coordinate geometry to six equivalent Dy atoms.
DOI: 10.17188/1688008
title: Materials Data on AlInN2 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