Materials Data on Ba3Y2Cl12 by Materials Project
Abstract
Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.67 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.59–2.77 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-768979
- 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; Ba3Y2Cl12; Ba-Cl-Y
- OSTI Identifier:
- 1298586
- DOI:
- https://doi.org/10.17188/1298586
Citation Formats
The Materials Project. Materials Data on Ba3Y2Cl12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298586.
The Materials Project. Materials Data on Ba3Y2Cl12 by Materials Project. United States. doi:https://doi.org/10.17188/1298586
The Materials Project. 2020.
"Materials Data on Ba3Y2Cl12 by Materials Project". United States. doi:https://doi.org/10.17188/1298586. https://www.osti.gov/servlets/purl/1298586. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298586,
title = {Materials Data on Ba3Y2Cl12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.67 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.59–2.77 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.},
doi = {10.17188/1298586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}