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Title: Materials Data on YSiNO2 by Materials Project

Abstract

YSiO2N crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.40 Å. There are two shorter (2.30 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.72 Å. Both Si–O bond lengths are 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalentmore » Y3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559123
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; YSiNO2; N-O-Si-Y
OSTI Identifier:
1270683
DOI:
10.17188/1270683

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YSiNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270683.
Persson, Kristin, & Project, Materials. Materials Data on YSiNO2 by Materials Project. United States. doi:10.17188/1270683.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YSiNO2 by Materials Project". United States. doi:10.17188/1270683. https://www.osti.gov/servlets/purl/1270683. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270683,
title = {Materials Data on YSiNO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YSiO2N crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.40 Å. There are two shorter (2.30 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.72 Å. Both Si–O bond lengths are 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.},
doi = {10.17188/1270683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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