cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306957
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted corner-sharing MnO2F2 tetrahedra. Both Mn–O bond lengths are 1.89 Å. Both Mn–F bond lengths are 2.03 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.77 Å. There are a spread of Mn–F bond distances ranging from 2.19–2.41 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.56 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.19–2.40 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.19 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.47 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 pentagonal pyramids. Both Mn–O bond lengths are 2.03 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.67 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.22–2.35 Å. O2- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of edge and corner-sharing FMn4 tetrahedra. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1306959
title: Materials Data on V4OF11 (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: 10.17188/1306961
title: Materials Data on Na2V2O5 by Materials Project

description: Na2V2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.05 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.87 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms.
DOI: 10.17188/1306963
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.08 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Fe–O bond lengths are 1.98 Å. Both Fe–F bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1306970
title: Materials Data on Li3MnP2H2O9 by Materials Project

description: Li3MnP2H2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 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 two equivalent LiO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the second 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one P5+, and one H1+ atom to form edge-sharing OLi2PH tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Mn3+, and one H1+ atom.
DOI: 10.17188/1306971
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: LiMn3(BO3)3 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 four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.21 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.67+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom.
DOI: 10.17188/1306973
title: Materials Data on V3OF11 by Materials Project

description: VF4V2OF7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.01 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.77 Å) and four longer (1.97 Å) V–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms.
DOI: 10.17188/1306974
title: Materials Data on LiMnSiO4 by Materials Project

description: Li1MnSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.10 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (1.90 Å) and four longer (2.16 Å) Mn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom.
DOI: 10.17188/1306975
title: Materials Data on Ni(IO3)2 by Materials Project

description: Ni(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to five O2- atoms to form edge-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1306976
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: LiMn3(BO3)3 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 four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.67+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.67+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one B3+ atom.