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Title: Materials Data on Ba9Y2(SiO4)6 by Materials Project

Abstract

Ba9Y2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent YO6 octahedra. All Ba–O bond lengths are 2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.31 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO6 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO6 cuboctahedra and corners with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å.more » There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Y3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019533
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; Ba9Y2(SiO4)6; Ba-O-Si-Y
OSTI Identifier:
1350768
DOI:
10.17188/1350768

Citation Formats

The Materials Project. Materials Data on Ba9Y2(SiO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350768.
The Materials Project. Materials Data on Ba9Y2(SiO4)6 by Materials Project. United States. doi:10.17188/1350768.
The Materials Project. 2020. "Materials Data on Ba9Y2(SiO4)6 by Materials Project". United States. doi:10.17188/1350768. https://www.osti.gov/servlets/purl/1350768. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1350768,
title = {Materials Data on Ba9Y2(SiO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba9Y2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent YO6 octahedra. All Ba–O bond lengths are 2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.31 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO6 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO6 cuboctahedra and corners with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Y3+, and one Si4+ atom.},
doi = {10.17188/1350768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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