DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3YCl6 by Materials Project

Abstract

Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+more » atom.« less

Publication Date:
Other Number(s):
mp-675104
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; Na3YCl6; Cl-Na-Y
OSTI Identifier:
1282587
DOI:
https://doi.org/10.17188/1282587

Citation Formats

The Materials Project. Materials Data on Na3YCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282587.
The Materials Project. Materials Data on Na3YCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1282587
The Materials Project. 2020. "Materials Data on Na3YCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1282587. https://www.osti.gov/servlets/purl/1282587. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1282587,
title = {Materials Data on Na3YCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+ atom.},
doi = {10.17188/1282587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}