U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsYSeCl2O3 by Materials Project
Abstract
CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555160
- 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; CsYSeCl2O3; Cl-Cs-O-Se-Y
- OSTI Identifier:
- 1268666
- DOI:
- https://doi.org/10.17188/1268666
Citation Formats
The Materials Project. Materials Data on CsYSeCl2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268666.
The Materials Project. Materials Data on CsYSeCl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1268666
The Materials Project. 2020.
"Materials Data on CsYSeCl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1268666. https://www.osti.gov/servlets/purl/1268666. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268666,
title = {Materials Data on CsYSeCl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom.},
doi = {10.17188/1268666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}