Title: Materials Data on Li2Mn3(Si3O8)2 by Materials Project

Abstract

Li2Mn3(Si3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.80 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Mn–O bond distances ranging from 2.13–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.62 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6more » octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.44 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted corner-sharing OLiMn2Si tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted corner-sharing OLiMn2Si tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Publication Date:

2020-08-03

Other Number(s):

mp-766967

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-Mn-O-Si; Li2Mn3(Si3O8)2; crystal structure

OSTI Identifier:

1297214

DOI:

https://doi.org/10.17188/1297214