Materials Data on CsNO3 by Materials Project

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

DOI:https://doi.org/10.17188/1272250· OSTI ID:1272250

CsNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.57 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ 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: 1272250
• Report Number(s): mp-561851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-N-O
CsNO3
crystal structure