Materials Data on Ba6Sr11I34 by Materials Project
Abstract
Ba6Sr11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–4.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sr–I bond distances ranging from 3.21–3.40 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Sr–I bond distances ranging from 3.21–3.38 Å. In the third Sr2+ site, Sr2+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772883
- 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; Ba6Sr11I34; Ba-I-Sr
- OSTI Identifier:
- 1301526
- DOI:
- https://doi.org/10.17188/1301526
Citation Formats
The Materials Project. Materials Data on Ba6Sr11I34 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301526.
The Materials Project. Materials Data on Ba6Sr11I34 by Materials Project. United States. doi:https://doi.org/10.17188/1301526
The Materials Project. 2020.
"Materials Data on Ba6Sr11I34 by Materials Project". United States. doi:https://doi.org/10.17188/1301526. https://www.osti.gov/servlets/purl/1301526. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301526,
title = {Materials Data on Ba6Sr11I34 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Sr11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–4.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sr–I bond distances ranging from 3.21–3.40 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Sr–I bond distances ranging from 3.21–3.38 Å. In the third Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–66°. There are a spread of Sr–I bond distances ranging from 3.20–3.36 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.37 Å. In the fifth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Sr–I bond distances ranging from 3.15–3.36 Å. In the sixth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.35 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Sr2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sr2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Sr2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Sr2+ atom.},
doi = {10.17188/1301526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}