Materials Data on KMo3Br7 by Materials Project
Abstract
KMo3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six MoBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.38–3.50 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-531064
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; KMo3Br7; Br-K-Mo
- OSTI Identifier:
- 1263292
- DOI:
- https://doi.org/10.17188/1263292
Citation Formats
The Materials Project. Materials Data on KMo3Br7 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1263292.
The Materials Project. Materials Data on KMo3Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1263292
The Materials Project. 2014.
"Materials Data on KMo3Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1263292. https://www.osti.gov/servlets/purl/1263292. Pub date:Sun Mar 09 00:00:00 EST 2014
@article{osti_1263292,
title = {Materials Data on KMo3Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {KMo3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six MoBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.38–3.50 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom.},
doi = {10.17188/1263292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}