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

Title: Materials Data on NaCe(SeO5)2 by Materials Project

Abstract

NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the fourth O site, O is bonded inmore » a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.« less

Publication Date:
Other Number(s):
mp-1211327
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; NaCe(SeO5)2; Ce-Na-O-Se
OSTI Identifier:
1667100
DOI:
https://doi.org/10.17188/1667100

Citation Formats

The Materials Project. Materials Data on NaCe(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667100.
The Materials Project. Materials Data on NaCe(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667100
The Materials Project. 2020. "Materials Data on NaCe(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667100. https://www.osti.gov/servlets/purl/1667100. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1667100,
title = {Materials Data on NaCe(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.},
doi = {10.17188/1667100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}