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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Mn3VO8 by Materials Project

Li2VMn3O8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc 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 VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with three MnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO6 octahedra, corners with six LiO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.81–2.13 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. There are eight 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 Mn3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the third O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V tetrahedra that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn2V tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with six OLiMn2V tetrahedra and corners with three equivalent OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V tetrahedra that share corners with four OLiMn2V tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn2V tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V tetrahedra that share corners with four OLiMn2V tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn2V tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3VO8 by Materials Project

Li2VMn3O8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 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 three VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.25 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 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 Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V trigonal pyramids that share corners with three OLiMn2V tetrahedra, corners with two equivalent OLiMn2V trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V trigonal pyramids that share corners with two OLiMn2V tetrahedra, corners with three OLiMn3 trigonal pyramids, and edges with two OLiMn2V tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V tetrahedra that share corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLiMn2V tetrahedra, and an edgeedge with one OLiMn2V trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V tetrahedra that share a cornercorner with one OLiMn2V tetrahedra and corners with two OLiMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2V tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms.

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 Li2Mn3VO8 by Materials Project

Li2VMn3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 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 VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.06 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight 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 Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V trigonal pyramids that share corners with two equivalent OLiMn2V tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms.

36 MATERIALS SCIENCE↗