cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301170
title: Materials Data on Li3Co(NO2)6 by Materials Project

description: (Li(NO2)2)3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three cobalt molecules and one Li(NO2)2 framework. In the Li(NO2)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.30 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.43 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one N3+ atom.
DOI: 10.17188/1301171
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom.
DOI: 10.17188/1301173
title: Materials Data on Li2CoSiO4 by Materials Project

description: Li2CoSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.00 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one Si4+ atom.
DOI: 10.17188/1301174
title: Materials Data on Cr2(WO4)3 by Materials Project

description: Cr2(WO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. All W–O bond lengths are 1.81 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. All W–O bond lengths are 1.81 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom.
DOI: 10.17188/1301175
title: Materials Data on Mn3(P2O7)2 by Materials Project

description: Mn3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.20 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom.
DOI: 10.17188/1301178
title: Materials Data on MgCr3(SO4)6 (SG:146) 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: 10.17188/1301179
title: Materials Data on TiMn5(PO4)6 (SG:146) 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: 10.17188/1301180
title: Materials Data on Mn5Cr(PO4)6 (SG:146) 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: 10.17188/1301182
title: Materials Data on Li2Cr3NiO8 (SG:166) 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: 10.17188/1301183
title: Materials Data on Na2CoBAsO7 (SG:11) 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: 10.17188/1301184
title: Materials Data on Na2MnCSO7 (SG:11) 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: 10.17188/1301185
title: Materials Data on Nb3Co(PO4)6 (SG:146) 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: 10.17188/1301186
title: Materials Data on Li2Ni3SbO8 by Materials Project

description: Li2Ni3SbO8 is Hausmannite-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.92 Å) and one longer (2.07 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NiO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.82 Å) and three longer (1.92 Å) Li–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are three shorter (1.99 Å) and three longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with three OLiNi3 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLiNi2Sb trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and edges with three equivalent OLiNi2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra and corners with six equivalent OLiNi2Sb trigonal pyramids.
DOI: 10.17188/1301187
title: Materials Data on Li3Fe3TeO8 by Materials Project

description: Li3Fe3TeO8 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 O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.16 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 six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.20 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.01 Å) and four longer (2.14 Å) Fe–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Te square pyramids.
DOI: 10.17188/1301188
title: Materials Data on Mn5P6WO24 (SG:146) 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: 10.17188/1301189
title: Materials Data on MnNi(PO4)2 (SG:146) 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: 10.17188/1301190
title: Materials Data on Li2ScFe(SiO3)4 (SG:5) 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: 10.17188/1301191
title: Materials Data on LiNbFeO4 (SG:95) 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: 10.17188/1301192
title: Materials Data on Tm2WO6 (SG:15) 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: 10.17188/1301193
title: Materials Data on Ti3MnCr(PO4)6 (SG:146) 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: 10.17188/1301194
title: Materials Data on Y2W2O9 by Materials Project

description: Y2W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.84 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.85 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
DOI: 10.17188/1301195
title: Materials Data on LiVNiO4 (SG:62) 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: 10.6084/m9.figshare.13668647
title: Integration of miRNA-lncRNA-mRNA profiles in liver tissue from EpCAM knockout mice

description: The liver tissues of the EpCAM-/- and wild-type (WT) mice were used for RNA sequencing. The expression profiles revealed 24 upregulated and 13 downregulated miRNAs, 3 upregulated and 2 downregulated lncRNAs, 19 upregulated and 11 downregulated mRNAs in the liver of EpCAM-/-mice compared to the WT mice, <br>
DOI: 10.6084/m9.figshare.13668647.v1
title: Integration of miRNA-lncRNA-mRNA profiles in liver tissue from EpCAM knockout mice

description: The liver tissues of the EpCAM-/- and wild-type (WT) mice were used for RNA sequencing. The expression profiles revealed 24 upregulated and 13 downregulated miRNAs, 3 upregulated and 2 downregulated lncRNAs, 19 upregulated and 11 downregulated mRNAs in the liver of EpCAM-/-mice compared to the WT mice, <br>
DOI: 10.17188/1301196
title: Materials Data on Li5Nb2Ni5O12 (SG:5) 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: 10.17188/1301197
title: Materials Data on Li4Mn3O8 (SG:166) 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: 10.17188/1301198
title: Materials Data on Tm2(WO4)3 (SG:15) 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