Materials Data on Li7P3S11 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1280058· OSTI ID:1280058

Li7P3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent LiS4 tetrahedra, corners with three PS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.50–2.88 Å. In the second 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 2.48–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.93 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS4 tetrahedra, corners with four PS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.39–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.52 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with four PS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.51–2.88 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and a cornercorner with one LiS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS5 square pyramid. There are a spread of P–S bond distances ranging from 2.01–2.20 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P tetrahedra. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280058
• Report Number(s): mp-641703
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-P-S
Li7P3S11
crystal structure