cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698688
title: Materials Data on La5(Sn5Ir2)2 by Materials Project

description: La5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All La–Ir bond lengths are 3.53 Å. There are eight shorter (3.33 Å) and four longer (3.58 Å) La–Sn bond lengths. In the second La site, La is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing LaSn8Ir4 cuboctahedra. All La–Ir bond lengths are 3.37 Å. There are a spread of La–Sn bond distances ranging from 3.21–3.39 Å. In the third La site, La is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.70 Å. There are a spread of La–Sn bond distances ranging from 3.56–3.65 Å. Ir is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Ir, and three Sn atoms. There are one shorter (2.97 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ir, and two equivalent Sn atoms.
DOI: 10.17188/1698689
title: Materials Data on CuSiO4 by Materials Project

description: CuSiO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1698690
title: Materials Data on Cr7FeO12 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: 10.17188/1698691
title: Materials Data on KErBeF6 by Materials Project

description: KBeErF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.26 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FK2Er2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Er3+ atom.
DOI: 10.17188/1698692
title: Materials Data on Al2CrS4 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: 10.17188/1698693
title: Materials Data on ZrCo3(BO4)2 by Materials Project

description: ZrCo3(BO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.40 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Co–O bond distances ranging from 2.02–2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two Co2+ atoms to form OZr2Co2 tetrahedra that share corners with five OZr2Co2 tetrahedra and edges with three OZr2CoB tetrahedra. In the second O2- site, O2- is bonded to one Zr4+ and three Co2+ atoms to form OZrCo3 tetrahedra that share corners with four OZrCo3 tetrahedra and edges with two equivalent OZr2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, two equivalent Co2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, two equivalent Co2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two equivalent Zr4+, one Co2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OZr2CoB tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom.
DOI: 10.17188/1698694
title: Materials Data on MnPO4 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: 10.17188/1698695
title: Materials Data on AgSb3PbS6 by Materials Project

description: Sb3PbAgS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.40–2.63 Å. Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.12 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ag1+, one Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Pb2+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb3+ atoms.
DOI: 10.17188/1698696
title: Materials Data on Li2Cr3CoO8 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: 10.17188/1698697
title: Materials Data on Ca3Co2(Si2O7)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: 10.17188/1698698
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1698699
title: Materials Data on SnOsN 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: 10.17188/1698701
title: Materials Data on Pr4In8Ni7 by Materials Project

description: Pr4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and six In atoms. There are two shorter (2.85 Å) and four longer (3.42 Å) Pr–Ni bond lengths. There are four shorter (3.42 Å) and two longer (3.48 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.86 Å) and two longer (3.15 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.33–3.50 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Pr–Ni bond distances ranging from 3.12–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.40 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.91 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.68 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Pr, four Ni, and three In atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.48 Å) and two longer (2.66 Å) Ni–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.03–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. Both In–In bond lengths are 3.02 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.19 Å. In the fourth In site, In is bonded to four equivalent Pr, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InPr4In4Ni4 cuboctahedra. In the fifth In site, In is bonded to four equivalent Pr and eight Ni atoms to form distorted face-sharing InPr4Ni8 cuboctahedra. In the sixth In site, In is bonded in a 12-coordinate geometry to five Pr, six Ni, and one In atom. In the seventh In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms.
DOI: 10.17188/1698702
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.93 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three equivalent Si atoms. There are two shorter (2.44 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.39 Å) and two longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.76 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg and five Si atoms. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1698703
title: Materials Data on LaTaZnFeO6 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: 10.17188/1698704
title: Materials Data on Li2MnCo(PO4)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: 10.17188/1698705
title: Materials Data on UNbC2 by Materials Project

description: UNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U–C bond lengths are 2.42 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–C bond lengths are 2.29 Å. C4- is bonded to three equivalent U3+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing CU3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698706
title: Materials Data on MgCoNi by Materials Project

description: MgCoNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, seven Co, and five Ni atoms. There are two shorter (2.95 Å) and one longer (3.00 Å) Mg–Mg bond lengths. There are a spread of Mg–Co bond distances ranging from 2.81–2.87 Å. There are two shorter (2.78 Å) and three longer (2.80 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, five Co, and seven Ni atoms. The Mg–Mg bond length is 2.87 Å. There are a spread of Mg–Co bond distances ranging from 2.79–2.93 Å. There are three shorter (2.79 Å) and four longer (2.83 Å) Mg–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Mg, two equivalent Co, and four Ni atoms to form CoMg6Co2Ni4 cuboctahedra that share corners with four equivalent CoMg6Co4Ni2 cuboctahedra, corners with eight NiMg6Co6 cuboctahedra, edges with six equivalent CoMg6Co2Ni4 cuboctahedra, faces with eight CoMg6Co2Ni4 cuboctahedra, and faces with twelve NiMg6Co6 cuboctahedra. Both Co–Co bond lengths are 2.36 Å. There are a spread of Co–Ni bond distances ranging from 2.42–2.44 Å. In the second Co site, Co is bonded to six Mg, four Co, and two equivalent Ni atoms to form CoMg6Co4Ni2 cuboctahedra that share corners with eight CoMg6Co2Ni4 cuboctahedra, corners with ten NiMg6Co2Ni4 cuboctahedra, edges with two equivalent CoMg6Co4Ni2 cuboctahedra, edges with four equivalent NiMg6Co2Ni4 cuboctahedra, faces with eight NiMg6Co6 cuboctahedra, and faces with ten CoMg6Co2Ni4 cuboctahedra. There are one shorter (2.31 Å) and one longer (2.49 Å) Co–Co bond lengths. There are one shorter (2.38 Å) and one longer (2.49 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mg and six Co atoms to form NiMg6Co6 cuboctahedra that share corners with four equivalent CoMg6Co2Ni4 cuboctahedra, corners with fourteen NiMg6Co6 cuboctahedra, edges with six NiMg6Co6 cuboctahedra, faces with four equivalent NiMg6Co2Ni4 cuboctahedra, and faces with fourteen CoMg6Co2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Mg, two equivalent Co, and four Ni atoms to form NiMg6Co2Ni4 cuboctahedra that share corners with eight NiMg6Co6 cuboctahedra, corners with ten CoMg6Co2Ni4 cuboctahedra, edges with two equivalent NiMg6Co2Ni4 cuboctahedra, edges with four equivalent CoMg6Co4Ni2 cuboctahedra, faces with eight CoMg6Co2Ni4 cuboctahedra, and faces with ten NiMg6Co6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.36–2.48 Å. In the third Ni site, Ni is bonded to six Mg, two equivalent Co, and four equivalent Ni atoms to form NiMg6Co2Ni4 cuboctahedra that share corners with six NiMg6Co6 cuboctahedra, corners with twelve CoMg6Co2Ni4 cuboctahedra, edges with six NiMg6Co6 cuboctahedra, faces with eight equivalent NiMg6Co2Ni4 cuboctahedra, and faces with ten CoMg6Co2Ni4 cuboctahedra.
DOI: 10.17188/1698707
title: Materials Data on Tm3CrS6 by Materials Project

description: Tm3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.73–2.89 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.05 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Tm–S bond distances ranging from 2.69–2.83 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.44 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent TmS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.34 Å) and four longer (2.47 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Tm3+ and one Cr3+ atom to form distorted STm3Cr trigonal pyramids that share corners with two equivalent STm4Cr square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with three equivalent STm3Cr trigonal pyramids, and a faceface with one STm5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4Cr square pyramids, corners with two equivalent STm3Cr trigonal pyramids, an edgeedge with one STm4Cr square pyramid, edges with two equivalent STm5 trigonal bipyramids, and a faceface with one STm3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Tm3+ and one Cr3+ atom to form distorted STm4Cr square pyramids that share a cornercorner with one STm4Cr square pyramid, corners with four equivalent STm5 trigonal bipyramids, corners with two equivalent STm3Cr trigonal pyramids, edges with two equivalent STm4Cr square pyramids, and an edgeedge with one STm5 trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Cr3+ atoms.