Materials Data on La9Sb16Br3 by Materials Project
Abstract
La9Sb16Br3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.44 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.40–3.54 Å. There are two shorter (3.03 Å) and one longer (3.14 Å) La–Br bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.47 Å. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.14 Å.more »
- Publication Date:
- Other Number(s):
- mp-567777
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; La9Sb16Br3; Br-La-Sb
- OSTI Identifier:
- 1274039
- DOI:
- https://doi.org/10.17188/1274039
Citation Formats
The Materials Project. Materials Data on La9Sb16Br3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274039.
The Materials Project. Materials Data on La9Sb16Br3 by Materials Project. United States. doi:https://doi.org/10.17188/1274039
The Materials Project. 2020.
"Materials Data on La9Sb16Br3 by Materials Project". United States. doi:https://doi.org/10.17188/1274039. https://www.osti.gov/servlets/purl/1274039. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274039,
title = {Materials Data on La9Sb16Br3 by Materials Project},
author = {The Materials Project},
abstractNote = {La9Sb16Br3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.44 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.40–3.54 Å. There are two shorter (3.03 Å) and one longer (3.14 Å) La–Br bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.47 Å. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.50- atoms. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms.},
doi = {10.17188/1274039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}