Title: Materials Data on Li2Ca4Si4O13 by Materials Project

Abstract

Li2Ca4Si4O13 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 78–86°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four CaO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the third Ca2+ site, Ca2+ is bonded tomore » six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with six SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four CaO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.28–2.43 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is one shorter (1.65 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 corners with three CaO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with three equivalent OLiCa2Si tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-556137

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; Li2Ca4Si4O13; Ca-Li-O-Si

OSTI Identifier:

1269191

DOI:

https://doi.org/10.17188/1269191