Title: Materials Data on Li4Ti4Mn4CrO18 by Materials Project

Abstract

Li4Ti4CrMn4O18 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 CrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–83°. There are a spread of Li–O bond distances ranging from 2.09–2.45 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 2.21–2.36 Å. In the third 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 2.21–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra,more » 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 2.09–2.45 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.03 Å) Cr–O bond lengths. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+3.25+ 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 Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Mn tetrahedra, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.25+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Mn+3.25+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.25+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2MnCr2 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.25+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2MnCr2 square pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Mn+3.25+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.25+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Mn tetrahedra, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-769455

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li4Ti4Mn4CrO18; Cr-Li-Mn-O-Ti

OSTI Identifier:

1298784

DOI:

https://doi.org/10.17188/1298784