Materials Data on Rb3Mo2Cl9 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1203847· OSTI ID:1203847

Rb3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.57 Å) and six longer (3.67 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Rb–Cl bond distances ranging from 3.50–3.91 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo3+ 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: 1203847
• Report Number(s): mp-29458
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Mo-Rb
Rb3Mo2Cl9
crystal structure