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DOE OSTI2020

Materials Data on LiMnVO4 by Materials Project

LiMnVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are two shorter (1.98 Å) and two longer (2.13 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are two shorter (2.16 Å) and four longer (2.23 Å) Mn–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 Mn2+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2V tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mn3V5O16 by Materials Project

Li10V5Mn3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Li–O bond distances ranging from 1.89–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.15–2.31 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.53 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–O bond distances ranging from 1.88–1.92 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 2.04–2.15 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 2.03–2.18 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the second O2- site, O2- is bonded to three Li1+ and three V+3.20+ atoms to form edge-sharing OLi3V3 octahedra. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one V+3.20+, and two Mn2+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form distorted edge-sharing OLi3MnV2 pentagonal pyramids. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3V3 octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3V3 octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3Mn2V octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one V+3.20+, and two Mn2+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3Mn2V octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one V+3.20+, and two Mn2+ atoms to form distorted edge-sharing OLi3Mn2V pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one V+3.20+, and two Mn2+ atoms to form edge-sharing OLi3Mn2V octahedra. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3VO8 by Materials Project

Li4VMn3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are four shorter (2.25 Å) and two longer (2.42 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of V–O bond distances ranging from 2.09–2.26 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mn–O bond distances ranging from 1.79–2.08 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.80–2.22 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Mn–O bond distances ranging from 1.89–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+2.33+ atoms to form distorted OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve OLi3Mn2V octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V5+, and two Mn+2.33+ atoms to form distorted OLi3Mn2V octahedra that share corners with six equivalent OLi3Mn2V octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, one V5+, and two Mn+2.33+ atoms to form distorted OLi3Mn2V octahedra that share corners with six equivalent OLi3Mn2V octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, one V5+, and two Mn+2.33+ atoms to form OLi3Mn2V octahedra that share corners with six equivalent OLi3Mn2V octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5V3O16 by Materials Project

Li4V3Mn5O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the third Li1+ site, 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 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five VO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. There are five inequivalent Mn+2.60+ sites. In the first Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the third Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.34 Å. In the fourth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, a cornercorner with one OLiMn2V trigonal pyramid, and edges with two OLiMn2V trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with five OLiMnV2 tetrahedra, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMn2V trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted corner-sharing OLiMnV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2V trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Mn+2.60+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+2.60+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted OLiMn2V tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.60+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn2V tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnVO4 by Materials Project

LiMnVO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.78–2.12 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnV trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnVO4 by Materials Project

LiMnVO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.20–2.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Mn2+ atom to form distorted corner-sharing OLi2MnV trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV3O8 by Materials Project

Li2V3MnO8 is Spinel-derived structured and crystallizes in the trigonal P31c 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 MnO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are three shorter (2.01 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.95 Å) Li–O bond length. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.85–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are three shorter (2.14 Å) and three longer (2.30 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLiMnV2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV3O8 by Materials Project

Li2V3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are one shorter (2.00 Å) and three longer (2.04 Å) Li–O bond lengths. In the third 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the fourth 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 MnO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.14 Å) and three longer (2.23 Å) Li–O bond lengths. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. 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 three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are three shorter (2.05 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are three shorter (2.05 Å) and one longer (2.06 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OMnV3 tetrahedra, corners with ten OLiV3 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three OMnV3 tetrahedra, corners with nine OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three V4+ and one Mn2+ atom to form distorted OMnV3 tetrahedra that share corners with twelve OLi2V2 trigonal pyramids and edges with three OLiMnV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three equivalent OMnV3 tetrahedra, corners with nine OLi2V2 trigonal pyramids, and edges with three equivalent OLi2V2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two equivalent OLiMnV2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three equivalent V4+ and one Mn2+ atom to form distorted OMnV3 tetrahedra that share corners with twelve OLi2V2 trigonal pyramids and edges with three equivalent OLiMnV2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV5O12 by Materials Project

Li2V5MnO12 is Esseneite-like structured and crystallizes in the monoclinic C2 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 O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.73 Å. 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 VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of V–O bond distances ranging from 1.77–1.85 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7V12O48 by Materials Project

Li9V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There is three shorter (1.74 Å) and one longer (1.87 Å) V–O bond length. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of V–O bond distances ranging from 1.68–1.85 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.09 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the nineteen

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnV3O12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3VO8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn5V2O12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV4O12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3V2O10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2V3O10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVO4 by Materials Project

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

36 MATERIALS SCIENCE↗