cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306301
title: Materials Data on LiFeBO3 by Materials Project

description: LiFeBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. Fe2+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one B3+ atom.
DOI: 10.17188/1306302
title: Materials Data on Li2Mn(BO3)2 by Materials Project

description: Li2Mn(BO3)2 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 to six O2- atoms to form distorted LiO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.43 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 1.94–2.31 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. There are two 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 are a spread of B–O bond distances ranging from 1.32–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn4+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mn4+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with two equivalent OLi2MnB tetrahedra and corners with four equivalent OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+ and two equivalent Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four equivalent OLi2MnB tetrahedra and corners with two equivalent OLi2Mn2 trigonal pyramids.
DOI: 10.17188/1306304
title: Materials Data on Li2CrPHO5 by Materials Project

description: Li2CrPHO5 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 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 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 2.03–2.38 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.09–2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Cr2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1306308
title: Materials Data on LiCr2P3O13 by Materials Project

description: LiCr2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.64 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–2.00 Å. In the second Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.58–2.34 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr5+, 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 linear geometry to one Li1+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom.
DOI: 10.17188/1306309
title: Materials Data on Li32Mn11Cr5O48 (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: 10.17188/1306310
title: Materials Data on B2TeO6 by Materials Project

description: B2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te6+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one B3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one B3+ and one Te6+ atom.
DOI: 10.17188/1306316
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 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 in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.42 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mn–F bond distances ranging from 1.81–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mn–F bond distances ranging from 1.85–2.03 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. 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 T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the ninth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1306319
title: Materials Data on V4OF11 by Materials Project

description: V4OF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.01 Å. In the second V+3.25+ site, V+3.25+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the third V+3.25+ site, V+3.25+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. In the fourth V+3.25+ site, V+3.25+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) V–F bond length. In the fifth V+3.25+ site, V+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. The V–O bond length is 1.95 Å. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. O2- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms.
DOI: 10.17188/1306320
title: Materials Data on Ta2CrNO5 by Materials Project

description: Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaN2O4 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four equivalent TaN2O4 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is one shorter (1.92 Å) and one longer (1.97 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 1.96–2.24 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cr–N bond length is 2.03 Å. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.
DOI: 10.17188/1306322
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. Both Mn–F bond lengths are 2.05 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.09 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.06 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.95 Å) and two longer (2.01 Å) Mn–O bond length. Both Mn–F bond lengths are 2.09 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. The Mn–F bond length is 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1306323
title: Materials Data on Li3Fe5OF11 by Materials Project

description: Li3Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.78–2.46 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.77–2.17 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.69 Å. There are a spread of Fe–F bond distances ranging from 1.93–2.20 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.79–2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Fe–O bond length is 1.75 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.62 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.09 Å. O2- is bonded in a distorted water-like geometry to two Fe2+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom.
DOI: 10.17188/1306325
title: Materials Data on Li3MnF5 by Materials Project

description: Li3MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.26 Å. Mn2+ is bonded to seven F1- atoms to form distorted edge-sharing MnF7 pentagonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.08–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom.