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Title: Materials Data on Y2AlSiNO5 by Materials Project

Abstract

Y2SiAlO5N crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.18 Å. There are a spread of Y–O bond distances ranging from 2.18–2.57 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.16 Å) and one longer (2.47 Å) Y–N bond lengths. There are a spread of Y–O bondmore » distances ranging from 2.15–2.30 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.48 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.35 Å) and one longer (2.51 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The Al–N bond length is 1.62 Å. The Al–O bond length is 1.67 Å. In the third Al3+ site, Al3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and one O2- atom. There are one shorter (1.81 Å) and one longer (2.61 Å) Al–N bond lengths. The Al–O bond length is 1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.57–1.81 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1100918
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; Y2AlSiNO5; Al-N-O-Si-Y
OSTI Identifier:
1694532
DOI:
https://doi.org/10.17188/1694532

Citation Formats

The Materials Project. Materials Data on Y2AlSiNO5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1694532.
The Materials Project. Materials Data on Y2AlSiNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1694532
The Materials Project. 2018. "Materials Data on Y2AlSiNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1694532. https://www.osti.gov/servlets/purl/1694532. Pub date:Fri Jul 13 00:00:00 EDT 2018
@article{osti_1694532,
title = {Materials Data on Y2AlSiNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2SiAlO5N crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.18 Å. There are a spread of Y–O bond distances ranging from 2.18–2.57 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.16 Å) and one longer (2.47 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.15–2.30 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.48 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.35 Å) and one longer (2.51 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The Al–N bond length is 1.62 Å. The Al–O bond length is 1.67 Å. In the third Al3+ site, Al3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and one O2- atom. There are one shorter (1.81 Å) and one longer (2.61 Å) Al–N bond lengths. The Al–O bond length is 1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.57–1.81 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom.},
doi = {10.17188/1694532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}