cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742271
title: Materials Data on Cu3Te2 by Materials Project

description: Cu3Te2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe5 square pyramids, corners with four equivalent CuTe4 tetrahedra, edges with two equivalent CuTe5 square pyramids, and edges with four equivalent CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.72 Å) Cu–Te bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five Te2- atoms to form CuTe5 square pyramids that share corners with four equivalent CuTe5 square pyramids, corners with twelve equivalent CuTe4 tetrahedra, edges with four equivalent CuTe5 square pyramids, and edges with four equivalent CuTe4 tetrahedra. There are one shorter (2.69 Å) and four longer (2.87 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cu+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.33+ atoms.
DOI: 10.17188/1742272
title: Materials Data on Zr6Ga2FeH10 by Materials Project

description: Zr6FeGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.05 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.19 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.13 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.67 Å) and two longer (1.79 Å) Fe–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Fe atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Fe2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Fe atom to form distorted HZr3Fe tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Fe2 trigonal bipyramids.
DOI: 10.17188/1742273
title: Materials Data on Hg2Te4Kr3(O2F13)2 by Materials Project

description: (KrF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six KrF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.
DOI: 10.17188/1742274
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1742275
title: Materials Data on DyGaFeCo3 by Materials Project

description: DyFeCo3Ga crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to four equivalent Fe, ten Co, and four equivalent Ga atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Co bond distances ranging from 2.88–3.24 Å. All Dy–Ga bond lengths are 3.17 Å. Fe is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form distorted FeDy4Ga2Co6 cuboctahedra that share corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent FeDy4Ga2Co6 cuboctahedra, edges with two equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent FeDy4Ga2Co6 cuboctahedra, faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. Both Fe–Ga bond lengths are 2.54 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, two equivalent Co, and two equivalent Ga atoms. Both Co–Co bond lengths are 2.44 Å. Both Co–Ga bond lengths are 2.53 Å. In the second Co site, Co is bonded to four equivalent Dy, two equivalent Fe, four equivalent Co, and two equivalent Ga atoms to form distorted CoDy4Ga2Fe2Co4 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. Both Co–Ga bond lengths are 2.51 Å. Ga is bonded to four equivalent Dy, two equivalent Fe, and six Co atoms to form GaDy4Fe2Co6 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with eight equivalent GaDy4Fe2Co6 cuboctahedra, edges with two equivalent GaDy4Fe2Co6 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with two equivalent GaDy4Fe2Co6 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra.
DOI: 10.17188/1742276
title: Materials Data on LiMgSb by Materials Project

description: LiMgSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with four equivalent MgSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 3.33 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Sb bond lengths are 2.88 Å. Sb3- is bonded to six equivalent Li1+ and four equivalent Mg2+ atoms to form a mixture of distorted corner and face-sharing SbLi6Mg4 tetrahedra.
DOI: 10.17188/1742278
title: Materials Data on Sb2PH3(CF5)4 by Materials Project

description: CH3P(CF3)3Sb2F11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules, eight methane molecules, eight phosphine molecules, and eight Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. In the second Sb2- site, Sb2- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb2- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.17188/1742279
title: Materials Data on LaScO3 by Materials Project

description: LaScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All La–O bond lengths are 2.88 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Sc3+ atoms.
DOI: 10.5281/zenodo.4498900
title: Data for Developmental cell programs are co-opted in inflammatory skin disease - filtered, annotated anndata object

description: Dataset to accompany BioRxiv preprint "Poised cell circuits in human skin are activated in disease" (https://www.biorxiv.org/content/10.1101/2020.11.05.369363v1). Data in AnnData (h5ad) format. Preprocessed to exclude doublets and low quality cells (&lt;200 genes and &gt;20% mitochondrial content). Includes neighborhood graph and UMAP coordinates and annotation from the manuscript in metadata. Full dataset with annotation ("combined") in obs.
description: This has been updated - the previous version had multiple old annotations that are no longer in use,
DOI: 10.17188/1742280
title: Materials Data on LaFe(Ni2Ge)4 by Materials Project

description: LaFe(Ni2Ge)4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both La–Fe bond lengths are 3.26 Å. There are a spread of La–Ni bond distances ranging from 3.22–3.43 Å. There are a spread of La–Ge bond distances ranging from 3.27–3.32 Å. Fe is bonded in a 4-coordinate geometry to two equivalent La, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.73 Å. There are one shorter (2.52 Å) and four longer (2.56 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.37–2.46 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent La, six Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiLa2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.52–2.60 Å. In the second Ni site, Ni is bonded to two equivalent La, one Fe, five Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiLa2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.57 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form distorted NiNi8Ge4 cuboctahedra that share corners with four equivalent NiLa2FeNi5Ge4 cuboctahedra and faces with eight NiLa2Ni6Ge4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.40 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent La, three Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.50 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent La, three Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.36–2.49 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent La, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.82 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent La, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La and nine Ni atoms.
DOI: 10.17188/1742281
title: Materials Data on Er3(FeGe)4 by Materials Project

description: Er3(FeGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six Ge atoms to form distorted edge-sharing ErGe6 octahedra. There are four shorter (2.92 Å) and two longer (2.98 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Fe and six Ge atoms. There are two shorter (2.92 Å) and four longer (3.06 Å) Er–Fe bond lengths. There are two shorter (2.91 Å) and four longer (3.02 Å) Er–Ge bond lengths. Fe is bonded in a 4-coordinate geometry to three equivalent Er, one Fe, and four Ge atoms. The Fe–Fe bond length is 2.43 Å. There are three shorter (2.50 Å) and one longer (2.57 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1742282
title: Materials Data on Ca2Al4Si8O33 by Materials Project

description: (CaAl2Si4O15)4(O2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of six water molecules and one CaAl2Si4O15 framework. In the CaAl2Si4O15 framework, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1742283
title: Materials Data on CsDyZnSe3 by Materials Project

description: CsDyZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–3.95 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent DySe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.88 Å) and four longer (2.91 Å) Dy–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent DySe6 octahedra. There are two shorter (2.44 Å) and two longer (2.63 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Dy3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1742284
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.48 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ 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 5–7°. There are four shorter (1.96 Å) and two longer (2.34 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.36 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.94–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 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 Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1742285
title: Materials Data on Ta2VTc by Materials Project

description: Ta2VTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Tc atom. The Ta–V bond length is 2.29 Å. The Ta–Tc bond length is 2.23 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.