Materials Data on Na2Mo3O13 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1655738· OSTI ID:1655738

(Na2(MoO4)3)2O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two water molecules and one Na2(MoO4)3 framework. In the Na2(MoO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.10 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.09 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two equivalent O atoms. Both O–O bond lengths are 1.92 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted 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: 1655738
• Report Number(s): mp-1221722
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Na-O
Na2Mo3O13
crystal structure