Title: Materials Data on Li4SiO4 by Materials Project

Abstract

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+more » site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fifth 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 2.06–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.55 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.15–2.60 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. 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 a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four equivalent OLi5Si octahedra, corners with two equivalent OLi5Si pentagonal pyramids, corners with four OLi4Si trigonal bipyramids, and an edgeedge with one OLi5Si pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with three OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–68°. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Si octahedra, a cornercorner with one OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, corners with two equivalent OLi3Si trigonal pyramids, and edges with two equivalent OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and edges with two OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with two equivalent OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the eighth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with three OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, an edgeedge with one OLi5Si pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the ninth O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with thre« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-559848

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; Li4SiO4; Li-O-Si

OSTI Identifier:

1271095

DOI:

https://doi.org/10.17188/1271095