Materials Data on NaMo3NO10 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1680517· OSTI ID:1680517

(NaMo3O10)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms.

• 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: 1680517
• Report Number(s): mp-1210425
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-N-Na-O
NaMo3NO10
crystal structure