Materials Data on Li4TiV4Cr4O18 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298032· OSTI ID:1298032

Li4TiV4Cr4O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–81°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.83 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four VO6 octahedra, edges with two VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–82°. There are a spread of Li–O bond distances ranging from 2.13–2.41 Å. In the fourth 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 2.19–2.50 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.88–2.11 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+4.25+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three OLi2V2Cr square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+4.25+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent V+4.25+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+4.25+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with five OLi2Ti2V trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2Ti2V trigonal bipyramids, and edges with five OLi2Ti2V trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, edges with three OLi2V2Cr square pyramids, and edges with two equivalent OLi2TiCr2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.25+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Cr+2.75+ atoms to form distorted OLi2TiCr2 trigonal bipyramids that share corners with two equivalent OLi2TiCr2 trigonal bipyramids, edges with two equivalent OLi2V2Cr square pyramids, and edges with four OLi2Cr3 trigonal bipyramids.

• 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: 1298032
• Report Number(s): mp-767927
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O-Ti-V
Li4TiV4Cr4O18
crystal structure