cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292541
title: Materials Data on Li3Cr5O10 by Materials Project

description: Li3Cr5O10 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 six CrO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent Cr+3.40+ sites. In the first Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the third Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids.
DOI: 10.17188/1292542
title: Materials Data on LiCo(CO3)2 (SG:14) 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: 10.17188/1292543
title: Materials Data on Li3V7O12 (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: 10.17188/1292544
title: Materials Data on Li6(NiO2)5 (SG: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: 10.17188/1292545
title: Materials Data on Li2V5O10 by Materials Project

description: Li2V5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.65 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.81–2.19 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four V+3.60+ atoms to form OLiV4 square pyramids that share a cornercorner with one OLiV4 square pyramid, corners with two equivalent OLi2V2 trigonal pyramids, an edgeedge with one OLiV4 square pyramid, and an edgeedge with one OLi2V2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+3.60+ atoms to form OLi2V2 trigonal pyramids that share corners with two equivalent OLiV4 square pyramids, an edgeedge with one OLiV4 square pyramid, and edges with two equivalent OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+3.60+ atoms.
DOI: 10.17188/1292546
title: Materials Data on Li2P2WO8 by Materials Project

description: Li2WP2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (1.86 Å) and three longer (2.22 Å) Li–O bond lengths. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra. All W–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W4+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1292547
title: Materials Data on Li4Fe3Co(PO4)4 (SG:6) 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: 10.17188/1292548
title: Materials Data on LiCo2C2O7 (SG:14) 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: 10.17188/1292550
title: Materials Data on LiCoSiO4 by Materials Project

description: LiCoSiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Co3+ is bonded to four O2- atoms to form CoO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one Si4+ atom.
DOI: 10.17188/1292551
title: Materials Data on Mn2V3Fe(PO4)6 by Materials Project

description: V3Mn2Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.04 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.27 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Mn–O bond lengths are 2.27 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.11 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1292552
title: Materials Data on K2Mn3V2(HO5)2 by Materials Project

description: K2V2Mn3(HO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are two shorter (2.12 Å) and four longer (2.27 Å) Mn–O bond lengths. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V5+ atom.
DOI: 10.17188/1292553
title: Materials Data on Li2Co3NiO8 (SG:212) 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: 10.17188/1292554
title: Materials Data on Li5V3P8O29 (SG:1) 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: 10.17188/1292555
title: Materials Data on Li2CrSiO4 (SG:14) 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: 10.17188/1292556
title: Materials Data on LiCoCO4 (SG:37) 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: 10.17188/1292557
title: Materials Data on MgAs4 by Materials Project

description: MgAs4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to six As+0.50- atoms to form MgAs6 octahedra that share corners with four equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–As bond distances ranging from 2.75–2.97 Å. There are two inequivalent As+0.50- sites. In the first As+0.50- site, As+0.50- is bonded to one Mg2+ and three As+0.50- atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent MgAs6 octahedra and corners with nine AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–78°. There are a spread of As–As bond distances ranging from 2.46–2.51 Å. In the second As+0.50- site, As+0.50- is bonded to two equivalent Mg2+ and two equivalent As+0.50- atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°.
DOI: 10.17188/1292558
title: Materials Data on Li2CrSiO4 (SG:29) 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: 10.17188/1292559
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.26 Å. There are a spread of Bi–F bond distances ranging from 2.50–2.84 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1292561
title: Materials Data on LiCo2(PO4)3 (SG:167) 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: 10.17188/1292562
title: Materials Data on ZnH12N4Cl4O3 by Materials Project

description: ZnCl4(NH4)3NO3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve ammonium molecules, four nitric acid molecules, and four ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1292563
title: Materials Data on Li3CrSi2O7 (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: 10.17188/1292564
title: Materials Data on Li2Cr(SiO3)2 (SG:31) 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: 10.17188/1292565
title: Materials Data on Li2CrSiO4 (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: 10.17188/1292567
title: Materials Data on LiTi2(PO4)3 by Materials Project

description: LiTi2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1292568
title: Materials Data on Li2CuF5 by Materials Project

description: Li2CuF5 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 F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.39 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.92 Å) and four longer (1.94 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.80–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing FLi3Cu trigonal pyramids.