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Title: Materials Data on CeSiNO2 by Materials Project

Abstract

CeSiO2N crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent N3- and six equivalent O2- atoms to form CeN6O6 cuboctahedra that share edges with six CeO6 octahedra, faces with two equivalent CeN6O6 cuboctahedra, and faces with six equivalent SiN2O2 tetrahedra. All Ce–N bond lengths are 2.92 Å. All Ce–O bond lengths are 2.79 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 octahedra that share corners with six equivalent SiN2O2 tetrahedra, edges with three equivalent CeN6O6 cuboctahedra, and edges with three equivalent CeO6 octahedra. All Ce–O bond lengths are 2.44 Å. In the third Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 octahedra that share corners with six equivalent SiN2O2 tetrahedra, edges with three equivalent CeN6O6 cuboctahedra, and edges with three equivalent CeO6 octahedra. All Ce–O bond lengths are 2.47 Å. Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with four CeO6 octahedra, corners with two equivalent SiN2O2 tetrahedra, and faces with two equivalent CeN6O6more » cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–N bond length. Both Si–O bond lengths are 1.67 Å. N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-651175
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; CeSiNO2; Ce-N-O-Si
OSTI Identifier:
1281048
DOI:
10.17188/1281048

Citation Formats

The Materials Project. Materials Data on CeSiNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281048.
The Materials Project. Materials Data on CeSiNO2 by Materials Project. United States. doi:10.17188/1281048.
The Materials Project. 2020. "Materials Data on CeSiNO2 by Materials Project". United States. doi:10.17188/1281048. https://www.osti.gov/servlets/purl/1281048. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1281048,
title = {Materials Data on CeSiNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSiO2N crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent N3- and six equivalent O2- atoms to form CeN6O6 cuboctahedra that share edges with six CeO6 octahedra, faces with two equivalent CeN6O6 cuboctahedra, and faces with six equivalent SiN2O2 tetrahedra. All Ce–N bond lengths are 2.92 Å. All Ce–O bond lengths are 2.79 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 octahedra that share corners with six equivalent SiN2O2 tetrahedra, edges with three equivalent CeN6O6 cuboctahedra, and edges with three equivalent CeO6 octahedra. All Ce–O bond lengths are 2.44 Å. In the third Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 octahedra that share corners with six equivalent SiN2O2 tetrahedra, edges with three equivalent CeN6O6 cuboctahedra, and edges with three equivalent CeO6 octahedra. All Ce–O bond lengths are 2.47 Å. Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with four CeO6 octahedra, corners with two equivalent SiN2O2 tetrahedra, and faces with two equivalent CeN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–N bond length. Both Si–O bond lengths are 1.67 Å. N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.},
doi = {10.17188/1281048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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