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Title: Materials Data on Y4AlSiNO8 by Materials Project

Abstract

Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles rangemore » from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1020714
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; Y4AlSiNO8; Al-N-O-Si-Y
OSTI Identifier:
1351468
DOI:
10.17188/1351468

Citation Formats

The Materials Project. Materials Data on Y4AlSiNO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351468.
The Materials Project. Materials Data on Y4AlSiNO8 by Materials Project. United States. doi:10.17188/1351468.
The Materials Project. 2020. "Materials Data on Y4AlSiNO8 by Materials Project". United States. doi:10.17188/1351468. https://www.osti.gov/servlets/purl/1351468. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1351468,
title = {Materials Data on Y4AlSiNO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.},
doi = {10.17188/1351468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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