Materials Data on Rb5Mo2Br9O by Materials Project
Rb5Mo2OBr9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Rb–O bond length is 2.67 Å. There are a spread of Rb–Br bond distances ranging from 3.49–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Rb–O bond length is 2.82 Å. There are a spread of Rb–Br bond distances ranging from 3.61–3.99 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.66–3.27 Å. In the second Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.58–2.65 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Rb1+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two Mo3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo3+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Mo3+ 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:
- 1677105
- Report Number(s):
- mp-1209819
- Country of Publication:
- United States
- Language:
- English
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