Materials Data on Rb3(MoO3)10 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1686547· OSTI ID:1686547

Rb3(MoO3)10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.05 Å. There are three inequivalent Mo+5.70+ sites. In the first Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the third Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.41 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.70+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.70+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the sixth O2- site, O2- is bonded to one Rb1+ and three Mo+5.70+ atoms to form distorted corner-sharing ORbMo3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.70+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo+5.70+ 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: 1686547
• Report Number(s): mp-1202770
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-Rb
Rb3(MoO3)10
crystal structure