Materials Data on Ba6YBr15 by Materials Project
Ba6YBr15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.19–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.33 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.65 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.76–3.01 Å. There are fifteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids. In the fourteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1305282
- Report Number(s):
- mp-777731
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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