cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750775
title: Materials Data on Gd4Si2Ni2Bi by Materials Project

description: Gd4Ni2BiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to three Ni, three Si, and two equivalent Bi atoms. There are one shorter (2.86 Å) and two longer (3.38 Å) Gd–Ni bond lengths. There are one shorter (2.96 Å) and two longer (2.99 Å) Gd–Si bond lengths. Both Gd–Bi bond lengths are 3.22 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to one Ni, two equivalent Si, and three equivalent Bi atoms. The Gd–Ni bond length is 2.87 Å. Both Gd–Si bond lengths are 2.96 Å. There are two shorter (3.21 Å) and one longer (3.32 Å) Gd–Bi bond lengths. In the third Gd site, Gd is bonded in a 8-coordinate geometry to three Ni, four Si, and one Bi atom. There are two shorter (2.96 Å) and one longer (3.06 Å) Gd–Ni bond lengths. There are a spread of Gd–Si bond distances ranging from 2.99–3.15 Å. The Gd–Bi bond length is 3.56 Å. In the fourth Gd site, Gd is bonded in a 11-coordinate geometry to five Ni, four Si, and two equivalent Bi atoms. There are one shorter (2.86 Å) and four longer (2.96 Å) Gd–Ni bond lengths. There are three shorter (3.00 Å) and one longer (3.13 Å) Gd–Si bond lengths. Both Gd–Bi bond lengths are 3.28 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Gd, three equivalent Si, and one Bi atom. There are two shorter (2.37 Å) and one longer (2.60 Å) Ni–Si bond lengths. The Ni–Bi bond length is 3.12 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Gd and three Si atoms. There are one shorter (2.40 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Gd and two equivalent Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Gd and four Ni atoms. Bi is bonded in a 9-coordinate geometry to eight Gd and one Ni atom.
DOI: 10.17188/1750776
title: Materials Data on PrGa2Co3 by Materials Project

description: PrCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a hexagonal planar geometry to six equivalent Co and twelve equivalent Ga atoms. All Pr–Co bond lengths are 2.90 Å. All Pr–Ga bond lengths are 3.48 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.07 Å) and six longer (3.27 Å) Pr–Co bond lengths. All Pr–Ga bond lengths are 3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ga atoms to form a mixture of face and corner-sharing CoPr4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.53 Å. All Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Pr, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.43 Å. Ga is bonded in a 12-coordinate geometry to four Pr, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å.
DOI: 10.17188/1750777
title: Materials Data on CsBaO3 by Materials Project

description: CsBaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent BaO6 octahedra. All Cs–O bond lengths are 3.56 Å. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ba atoms.
DOI: 10.17188/1750778
title: Materials Data on Cs2LiDyCl6 by Materials Project

description: Cs2LiDyCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.66 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Dy3+ atom.
DOI: 10.17188/1750779
title: Materials Data on Sr2P3Pb3O13 by Materials Project

description: Sr2Pb3P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.69 Å. P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pb+2.67+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Pb+2.67+, and one P+4.67+ atom.
DOI: 10.17188/1750780
title: Materials Data on TmLuAu2 by Materials Project

description: LuTmAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Lu–Au bond lengths are 3.07 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tm–Au bond lengths are 3.07 Å. Au is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.
DOI: 10.17188/1750781
title: Materials Data on CuBr2 by Materials Project

description: CuBr2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CuBr2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.42 Å. Br1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1750782
title: Materials Data on Cs3Tl2Cl9 by Materials Project

description: Cs3Tl2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent TlCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.96 Å. Tl3+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one TlCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.78 Å) Tl–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1750783
title: Materials Data on Li4Co7(OF7)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: 10.5281/zenodo.4499320
title: Systematic reanalysis of co-fractionation mass spectrometry data: processed chromatograms

description: This upload contains processed chromatogram matrices for 206 CF-MS experiments. Database search and protein quantitation was performed with MaxQuant (version 1.6.5.0), and potential contaminants, reverse hits, and proteins identified only by modified peptides were filtered out. Multiple chromatograms are provided for each experiment, corresponding to different protein quantitation strategies. These include iBAQ, MaxLFQ, MS1 intensity, and spectral counts, for label-free datasets, and the isotopologue ratio for SILAC or dimethyl labelling datasets. Each directory also contains a metadata file, which contains further information about each row in the corresponding chromatogram matrices output by MaxQuant. In addition to processed chromatograms, which are provided in the "Chromatograms" directory, the upload also contains the raw output files (proteinGroups.txt) from each MaxQuant search. These files are provided within the "Protein groups" directory. Complete MaxQuant outputs for each experiment are available from the PRIDE repository under the accession PXD022048.
DOI: 10.17188/1750789
title: Materials Data on MnV4CoO12 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: 10.17188/1750790
title: Materials Data on AgI by Materials Project

description: AgI is alpha carbon monoxide-like structured and crystallizes in the hexagonal P6mm space group. The structure is zero-dimensional and consists of one silver iodide molecule. Ag1+ is bonded in a single-bond geometry to one I1- atom. The Ag–I bond length is 2.56 Å. I1- is bonded in a single-bond geometry to one Ag1+ atom.
DOI: 10.5281/zenodo.4106577
title: Systematic reanalysis of co-fractionation mass spectrometry data: processed chromatograms

description: This upload contains processed chromatogram matrices for 206 CF-MS experiments. Database search and protein quantitation was performed with MaxQuant (version 1.6.5.0), and potential contaminants, reverse hits, and proteins identified only by modified peptides were filtered out. Multiple chromatograms are provided for each experiment, corresponding to different protein quantitation strategies. These include iBAQ, MaxLFQ, MS1 intensity, and spectral counts, for label-free datasets, and the isotopologue ratio for SILAC or dimethyl labelling datasets. Each directory also contains a metadata file, which contains further information about each row in the corresponding chromatogram matrices output by MaxQuant. In addition to processed chromatograms, which are provided in the "Chromatograms" directory, the upload also contains the raw output files (proteinGroups.txt) from each MaxQuant search. These files are provided within the "Protein groups" directory. Complete MaxQuant outputs for each experiment are available from the PRIDE repository under the accession PXD022048.
DOI: 10.17188/1750791
title: Materials Data on Dy2Sc3Si4 by Materials Project

description: Dy2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1750792
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg4Ga2 cuboctahedra, edges with fifteen MgMg6Ga6 cuboctahedra, and faces with six equivalent MgMg6Ga6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.23 Å. There are two shorter (2.96 Å) and four longer (3.06 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to four equivalent Mg and two equivalent Ga atoms to form a mixture of distorted corner and edge-sharing MgMg4Ga2 cuboctahedra. Both Mg–Ga bond lengths are 2.96 Å. Ga is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1750795
title: Materials Data on TiSbRh by Materials Project

description: TiRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Sb atoms. All Ti–Rh bond lengths are 2.69 Å. All Ti–Sb bond lengths are 2.69 Å. Rh is bonded to four equivalent Ti and six equivalent Sb atoms to form distorted RhTi4Sb6 tetrahedra that share corners with four equivalent SbTi4Rh6 tetrahedra, corners with six equivalent RhTi4Sb6 tetrahedra, edges with six equivalent SbTi4Rh6 tetrahedra, and faces with twelve equivalent RhTi4Sb6 tetrahedra. All Rh–Sb bond lengths are 3.11 Å. Sb is bonded to four equivalent Ti and six equivalent Rh atoms to form distorted SbTi4Rh6 tetrahedra that share corners with four equivalent RhTi4Sb6 tetrahedra, corners with six equivalent SbTi4Rh6 tetrahedra, edges with six equivalent RhTi4Sb6 tetrahedra, and faces with twelve equivalent SbTi4Rh6 tetrahedra.
DOI: 10.17188/1750796
title: Materials Data on Mn15O32 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: 10.17188/1750797
title: Materials Data on Li4Fe3Cu3(WO8)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: 10.17188/1750798
title: Materials Data on Bi(PdO2)2 by Materials Project

description: BiPd2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.29 Å) Pd–O bond lengths. In the second Pd3+ site, Pd3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.11–2.25 Å. In the third Pd3+ site, Pd3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 1.24 Å. In the fourth Pd3+ site, Pd3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 1.66 Å. Bi2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 1.95–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Pd3+ and one Bi2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pd3+ and one Bi2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pd3+, one Bi2+, and one O2- atom. The O–O bond length is 1.59 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pd3+ and one O2- atom.
DOI: 10.17188/1750800
title: Materials Data on EuZrO3 by Materials Project

description: EuZrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Eu–O bond distances ranging from 2.64–3.21 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.62–3.02 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are three shorter (2.08 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Eu2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Zr4+ atoms.
DOI: 10.17188/1750801
title: Materials Data on CsRu2C8(ClO4)2 by Materials Project

description: CsRu2C4(O4Cl)2(C)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional and consists of sixteen methane molecules and one CsRu2C4(O4Cl)2 framework. In the CsRu2C4(O4Cl)2 framework, Cs1+ is bonded in a 10-coordinate geometry to six O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.67 Å. There are two shorter (3.46 Å) and two longer (3.60 Å) Cs–Cl bond lengths. Ru+4.50+ is bonded in a square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Ru–O bond distances ranging from 2.04–2.06 Å. The Ru–Cl bond length is 2.45 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru+4.50+ atom.
DOI: 10.26188/13708765
title: SupplementaryTable17_S8_SharedGenes

description: List of shared genes between P. falciparum and P. vivax-infected patients.
DOI: 10.26188/13708765.v1
title: SupplementaryTable17_S8_SharedGenes

description: List of shared genes between P. falciparum and P. vivax-infected patients.
DOI: 10.17188/1750802
title: Materials Data on Cu9Se5 by Materials Project

description: Cu9Se5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.70 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.
DOI: 10.17188/1750804
title: Materials Data on Ti2MnZnO6 by Materials Project

description: Ti2MnZnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MnO6 octahedra, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are three shorter (1.90 Å) and three longer (2.10 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent ZnO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are three shorter (2.06 Å) and three longer (2.30 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Zn2+ atom.
DOI: 10.17188/1750805
title: Materials Data on Nb2OsRu by Materials Project

description: Nb2OsRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2OsRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Os and one Ru atom. The Nb–Os bond length is 2.26 Å. The Nb–Ru bond length is 2.22 Å. Os is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.