cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652545
title: Materials Data on Ga2Fe6C by Materials Project

description: Fe6Ga2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe, four equivalent Ga, and one C atom. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ga bond lengths are 2.67 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Fe–Ga bond lengths are 2.61 Å. Both Fe–C bond lengths are 1.89 Å. In the third Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent FeGa4Fe8 cuboctahedra, corners with four equivalent CFe6 octahedra, edges with eight equivalent GaFe12 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with eight equivalent FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–Fe bond lengths are 2.67 Å. All Fe–Ga bond lengths are 2.58 Å. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, edges with eight equivalent FeGa4Fe8 cuboctahedra, faces with four equivalent FeGa4Fe8 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with four equivalent CFe6 octahedra. C is bonded to six Fe atoms to form CFe6 octahedra that share corners with eight equivalent FeGa4Fe8 cuboctahedra, corners with four equivalent CFe6 octahedra, and faces with eight equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652547
title: Materials Data on V2F7 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: 10.17188/1652548
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 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 MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. 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 four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.06 Å) and four longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (1.95 Å) and four longer (2.08 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 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 Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1652549
title: Materials Data on Sr3Fe3N5 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: 10.17188/1652550
title: Materials Data on LiVO2 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: 10.17188/1652551
title: Materials Data on SnAs2O9 by Materials Project

description: SnAs2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SnAs2O7 sheets oriented in the (0, 0, 1) direction. In each SnAs2O7 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.63–1.93 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one As atom. In the fifth O site, O is bonded in a water-like geometry to one Sn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sn and two As atoms.
DOI: 10.17188/1652552
title: Materials Data on SrMo2(AsO6)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: 10.17188/1652553
title: Materials Data on CrH12C2(N3O2)2 by Materials Project

description: CrO4(CN3H6)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cq4 molecules and four guanidinium molecules.
DOI: 10.17188/1652555
title: Materials Data on Ba2AlSb3O8 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: 10.17188/1652556
title: Materials Data on Ac3Np by Materials Project

description: NpAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Ac atoms to form NpAc12 cuboctahedra that share corners with six equivalent NpAc12 cuboctahedra, corners with twelve equivalent AcAc8Np4 cuboctahedra, edges with eighteen equivalent AcAc8Np4 cuboctahedra, faces with eight equivalent NpAc12 cuboctahedra, and faces with twelve equivalent AcAc8Np4 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.89 Å) Np–Ac bond lengths. Ac is bonded to four equivalent Np and eight equivalent Ac atoms to form distorted AcAc8Np4 cuboctahedra that share corners with four equivalent NpAc12 cuboctahedra, corners with fourteen equivalent AcAc8Np4 cuboctahedra, edges with six equivalent NpAc12 cuboctahedra, edges with twelve equivalent AcAc8Np4 cuboctahedra, faces with four equivalent NpAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Np4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.79–3.99 Å.
DOI: 10.17188/1652557
title: Materials Data on Gd3GeO8 by Materials Project

description: Gd3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.58 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.43 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the third O site, O is bonded to three Gd and one Ge atom to form a mixture of edge and corner-sharing OGd3Ge tetrahedra. In the fourth O site, O is bonded to three Gd and one Ge atom to form a mixture of edge and corner-sharing OGd3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms.
DOI: 10.17188/1652561
title: Materials Data on ThGaRh by Materials Project

description: ThRhGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to five Rh and six equivalent Ga atoms. There are four shorter (2.99 Å) and one longer (3.01 Å) Th–Rh bond lengths. There are two shorter (3.24 Å) and four longer (3.30 Å) Th–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ga atoms. All Rh–Ga bond lengths are 2.69 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Rh–Ga bond lengths are 2.83 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Th and four Rh atoms.
DOI: 10.17188/1652562
title: Materials Data on ErIn2Pd by Materials Project

description: ErPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Er–Pd bond distances ranging from 3.08–3.68 Å. There are a spread of Er–In bond distances ranging from 3.14–3.46 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.26 Å. There are a spread of Er–In bond distances ranging from 3.19–3.55 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Er–Pd bond lengths are 3.23 Å. There are four shorter (3.28 Å) and four longer (3.35 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Er–Pd bond lengths are 2.96 Å. There are four shorter (3.34 Å) and four longer (3.37 Å) Er–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Er and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.90 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Er and eight In atoms. There are four shorter (2.81 Å) and four longer (2.86 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Er and five In atoms. There are two shorter (2.81 Å) and three longer (2.87 Å) Pd–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Er, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Er and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Er, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Er and three Pd atoms.
DOI: 10.17188/1652563
title: Materials Data on ZrCuGe by Materials Project

description: CuZrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Cu and five equivalent Ge atoms. There are a spread of Zr–Cu bond distances ranging from 2.90–3.05 Å. There are a spread of Zr–Ge bond distances ranging from 2.81–2.86 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.44–2.57 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Cu atoms.
DOI: 10.17188/1652564
title: Materials Data on Li4Ni3O6F 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: 10.17188/1652565
title: Materials Data on CsVZnF6 by Materials Project

description: CsVZnF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.24–3.30 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.01 Å) and four longer (2.10 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Zn2+ atom.
DOI: 10.17188/1652566
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.13 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (1.98 Å) and two longer (2.26 Å) Mn–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1652567
title: Materials Data on Nb3Co8Si by Materials Project

description: Nb3Co8Si crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.97 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.69–2.90 Å. The Nb–Si bond length is 2.91 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. There are a spread of Nb–Co bond distances ranging from 2.70–2.81 Å. All Nb–Si bond lengths are 2.82 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoNb4Co6Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.38 Å. Both Co–Si bond lengths are 2.88 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Si atom to form a mixture of face, edge, and corner-sharing CoNb5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.37 Å. The Co–Si bond length is 2.59 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. All Co–Si bond lengths are 2.74 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. Si is bonded in a 10-coordinate geometry to four Nb and twelve Co atoms.
DOI: 10.17188/1652568
title: Materials Data on Fe4Sb3 by Materials Project

description: Fe4Sb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to two Fe+2.25+ and three equivalent Sb3- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Fe–Fe bond lengths. All Fe–Sb bond lengths are 2.61 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 8-coordinate geometry to two Fe+2.25+ and six Sb3- atoms. The Fe–Fe bond length is 2.48 Å. There are three shorter (2.66 Å) and three longer (2.68 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe+2.25+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe+2.25+ atoms.
DOI: 10.17188/1652569
title: Materials Data on NdF3 by Materials Project

description: NdF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Nd3+ and one F1- atom. The F–F bond length is 2.52 Å. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded to six Nd3+ and six equivalent F1- atoms to form face-sharing FNd6F6 cuboctahedra.