Title: Materials Data on Li10Si(PS6)2 by Materials Project

Abstract

Li10SiP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–3.20 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–3.12 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distancesmore » ranging from 2.55–2.99 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.50–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Li–S bond distances ranging from 2.35–2.47 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.21 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.53–3.09 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Li–S bond distances ranging from 2.43–2.92 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Li–S bond distances ranging from 2.36–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–S bond distances ranging from 2.45–2.66 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Li–S bond distances ranging from 2.41–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two SiS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–S bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with five LiS6 octahedra and corners with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, and edges with three SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Si trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with two SLi4Si trigonal bipyramids, corners with two equivalent SLi3« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-720509

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; Li10Si(PS6)2; Li-P-S-Si

OSTI Identifier:

1287193

DOI:

https://doi.org/10.17188/1287193