Materials Data on Li2Mn3VO8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307575· OSTI ID:1307575

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1307575
• Report Number(s): mp-781772
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-O-V
Li2Mn3VO8
crystal structure