Materials Data on CsMoN3O11 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753516· OSTI ID:1753516

CsMoN3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.40–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 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 1.22–1.31 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 1.22–1.39 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.38 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Mo6+, 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: 1753516
• Report Number(s): mp-1200253
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Mo-N-O
CsMoN3O11
crystal structure