Title: Materials Data on Li5Mn6(BO3)6 by Materials Project

Abstract

Li5Mn6(BO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedgemore » with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.33 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.23 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.31 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.17+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.17+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.17+, and one B3+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Jul 15 00:00:00 EDT 2020

Other Number(s):

mp-781670

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; Li5Mn6(BO3)6; B-Li-Mn-O

OSTI Identifier:

1307523

DOI:

https://doi.org/10.17188/1307523