cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302812
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six MnF6 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–78°. There is two shorter (1.88 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–F bond distances ranging from 1.82–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 trigonal pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.82–2.21 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Mn3+ atom.
DOI: 10.17188/1302814
title: Materials Data on LiMnSiO4 by Materials Project

description: Li1MnSiO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. 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 1.89–2.04 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five equivalent SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one Si4+ atom.
DOI: 10.17188/1302815
title: Materials Data on Li6MnV3(PO4)6 by Materials Project

description: Li6V3Mn(PO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.49 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.50 Å. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1302816
title: Materials Data on Li2Ti3VO8 by Materials Project

description: Li2Ti3VO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All V–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids.
DOI: 10.17188/1302818
title: Materials Data on Li2NbCr3O8 by Materials Project

description: Li2NbCr3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (1.98 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Nb–O bond lengths are 2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted corner-sharing OLiCr3 tetrahedra.
DOI: 10.17188/1302821
title: Materials Data on FeCu(PO4)2 by Materials Project

description: FeCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.
DOI: 10.17188/1302827
title: Materials Data on LiVFeO4 by Materials Project

description: LiFeVO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) V–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V5+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OLiVFe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Fe2+ atom.
DOI: 10.17188/1302830
title: Materials Data on LiFe2OF3 by Materials Project

description: LiFe2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent FeOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent FeO2F4 octahedra. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.06–2.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six equivalent FeOF3 tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiOF5 octahedra. There are one shorter (1.99 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.15–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and three F1- atoms to form FeOF3 tetrahedra that share corners with six equivalent LiOF5 octahedra and corners with six equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. The Fe–O bond length is 1.89 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe2+ atoms.
DOI: 10.17188/1302833
title: Materials Data on Mn3Nb(PO4)6 by Materials Project

description: NbMn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.00 Å) Nb–O bond length. There are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.92 Å) Mn–O bond length. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Mn–O bond length. 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 NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is three shorter (1.54 Å) and one 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 a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. 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 Mn+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom.
DOI: 10.17188/1302835
title: Materials Data on Sc2(PO4)3 by Materials Project

description: Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.10 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a linear geometry to one Sc and one P atom. In the eighth O site, O is bonded in a linear geometry to one Sc and one P atom. In the ninth O site, O is bonded in a linear geometry to one Sc and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom.
DOI: 10.17188/1302836
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) V–O bond length. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. All V–O bond lengths are 1.91 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 VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom.
DOI: 10.17188/1302841
title: Materials Data on Li2V3CuO8 by Materials Project

description: Li2V3CuO8 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. 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 VO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Li–O bond lengths. V+4.33+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is one shorter (1.97 Å) and three longer (1.99 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent V+4.33+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with eleven OV3Cu trigonal pyramids and edges with two equivalent OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent V+4.33+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiV2Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V+4.33+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with nine OLi2V2 trigonal pyramids and edges with three equivalent OLiV2Cu trigonal pyramids.