Materials Data on K2(NbBr3)3 by Materials Project
Abstract
K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-31012
- 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; K2(NbBr3)3; Br-K-Nb
- OSTI Identifier:
- 1205344
- DOI:
- https://doi.org/10.17188/1205344
Citation Formats
The Materials Project. Materials Data on K2(NbBr3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205344.
The Materials Project. Materials Data on K2(NbBr3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1205344
The Materials Project. 2020.
"Materials Data on K2(NbBr3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1205344. https://www.osti.gov/servlets/purl/1205344. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1205344,
title = {Materials Data on K2(NbBr3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.},
doi = {10.17188/1205344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}