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Title: Materials Data on KBaYSi2O7 by Materials Project

Abstract

KBaYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-559670
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; KBaYSi2O7; Ba-K-O-Si-Y
OSTI Identifier:
1270978
DOI:
https://doi.org/10.17188/1270978

Citation Formats

The Materials Project. Materials Data on KBaYSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270978.
The Materials Project. Materials Data on KBaYSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270978
The Materials Project. 2020. "Materials Data on KBaYSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270978. https://www.osti.gov/servlets/purl/1270978. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270978,
title = {Materials Data on KBaYSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom.},
doi = {10.17188/1270978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}