Materials Data on CsLi4(BO2)5 by Materials Project

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

DOI:https://doi.org/10.17188/1350865· OSTI ID:1350865

CsLi4(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.30 Å. There are four inequivalent Li1+ sites. In the first 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 1.99–2.24 Å. In the second 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 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the fourth 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 1.91–2.23 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3B trigonal pyramids.

• 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: 1350865
• Report Number(s): mp-1019716
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cs-Li-O
CsLi4(BO2)5
crystal structure