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Title: Materials Data on K2Ca3Si3O10 by Materials Project

Abstract

K2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 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 CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. 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 corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019745
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; K2Ca3Si3O10; Ca-K-O-Si
OSTI Identifier:
1350738
DOI:
10.17188/1350738

Citation Formats

The Materials Project. Materials Data on K2Ca3Si3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350738.
The Materials Project. Materials Data on K2Ca3Si3O10 by Materials Project. United States. doi:10.17188/1350738.
The Materials Project. 2020. "Materials Data on K2Ca3Si3O10 by Materials Project". United States. doi:10.17188/1350738. https://www.osti.gov/servlets/purl/1350738. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1350738,
title = {Materials Data on K2Ca3Si3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 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 CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. 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 corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one Si4+ atom.},
doi = {10.17188/1350738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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