cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308228
title: Materials Data on Li2MnSiO4 by Materials Project

description: Li2MnSiO4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.
DOI: 10.17188/1308230
title: Materials Data on Co2OF3 (SG:12) 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: 10.17188/1308231
title: Materials Data on Li4Co7(OF7)2 (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: 10.17188/1308232
title: Materials Data on LiCo2OF3 (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: 10.17188/1308233
title: Materials Data on Na3FeO4 (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: 10.17188/1308240
title: Materials Data on Li4Fe2Cu3O10 by Materials Project

description: Li4Fe2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.82–2.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two Li, one Fe, and three Cu atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Li, one Fe, and two Cu atoms. In the third O site, O is bonded to three Li and two equivalent Fe atoms to form distorted OLi3Fe2 square pyramids that share corners with six OLi3FeCu square pyramids and edges with five OLi3Fe2 square pyramids. In the fourth O site, O is bonded to three Li, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OLi3FeCu square pyramids. In the fifth O site, O is bonded to two Li, one Fe, and two Cu atoms to form a mixture of distorted corner and edge-sharing OLi2FeCu2 square pyramids.
DOI: 10.17188/1308241
title: Materials Data on Co2OF3 (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: 10.17188/1308243
title: Materials Data on Li2Mn3CuO8 by Materials Project

description: Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.94 Å) and one longer (2.12 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent OLiMn2Cu tetrahedra and corners with three equivalent OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with two equivalent OLiMn2Cu tetrahedra, corners with three OMn3Cu trigonal pyramids, edges with two equivalent OLiMn2Cu tetrahedra, and an edgeedge with one OMn3Cu trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Mn4+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent OLiMn2Cu tetrahedra, corners with three equivalent OLiMn3 trigonal pyramids, and edges with three equivalent OLiMn2Cu tetrahedra.
DOI: 10.17188/1308244
title: Materials Data on LiV2(PO4)3 by Materials Project

description: LiV2(PO4)3 crystallizes in the monoclinic P2_1/c 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 1.96–2.07 Å. There are two 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 are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is two shorter (1.54 Å) and two longer (1.55 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve 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 bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ 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. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom.
DOI: 10.17188/1308247
title: Materials Data on LiCu2P3(HO5)2 by Materials Project

description: LiCu2P3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.09–2.87 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.77 Å. There are three 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 LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1308248
title: Materials Data on Li3ZnFe2(PO4)3 (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: 10.17188/1308249
title: Materials Data on Li2Mn2(SiO3)3 by Materials Project

description: Li2Mn2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. In the second Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Si4+ atom to form distorted edge-sharing OLi2MnSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Si4+ atoms.
DOI: 10.17188/1308252
title: Materials Data on Fe10O9F11 (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: 10.17188/1308253
title: Materials Data on SrTiH4(OF3)2 by Materials Project

description: SrTiH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.72 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.52 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.88–1.92 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom.
DOI: 10.17188/1308255
title: Materials Data on Mn3(O2F)2 (SG:136) 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: 10.17188/1308256
title: Materials Data on Li8CrFe7(PO4)12 (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: 10.17188/1308257
title: Materials Data on Mn3O5F (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: 10.17188/1308258
title: Materials Data on LiVP3HO10 by Materials Project

description: LiVP3HO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.62 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom.