Materials Data on NaMo3O11 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691060· OSTI ID:1691060

(NaMo3O10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo 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: 1691060
• Report Number(s): mp-1204318
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Na-O
NaMo3O11
crystal structure