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Title: Materials Data on KNa2Y(Si2O5)3 by Materials Project

Abstract

KNa2Y(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.23 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.26 Å) and four longer (2.29 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-555155
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; KNa2Y(Si2O5)3; K-Na-O-Si-Y
OSTI Identifier:
1268663
DOI:
10.17188/1268663

Citation Formats

The Materials Project. Materials Data on KNa2Y(Si2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268663.
The Materials Project. Materials Data on KNa2Y(Si2O5)3 by Materials Project. United States. doi:10.17188/1268663.
The Materials Project. 2020. "Materials Data on KNa2Y(Si2O5)3 by Materials Project". United States. doi:10.17188/1268663. https://www.osti.gov/servlets/purl/1268663. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268663,
title = {Materials Data on KNa2Y(Si2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa2Y(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.23 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.26 Å) and four longer (2.29 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1268663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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