Materials Data on CsLi3I4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679509· OSTI ID:1679509

CsLi3I4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–3.97 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.87 Å. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.75–2.80 Å. In the third Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Li–I bond lengths. In the fourth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.84 Å. In the sixth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.82 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Li1+ atoms. In the fourth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the sixth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the eighth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra.

• 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: 1679509
• Report Number(s): mp-1184020
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-I-Li
CsLi3I4
crystal structure