Title: Materials Data on Li3MnSi2O7 by Materials Project

Abstract

Li3MnSi2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids thatmore » share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.27–2.37 Å. In the fifth 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 2.19–2.66 Å. In the sixth 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 2.17–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.90–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.35 Å. In the second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.37 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-780126

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; Li3MnSi2O7; Li-Mn-O-Si

OSTI Identifier:

1306839

DOI:

https://doi.org/10.17188/1306839