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Title: Materials Data on KCa4Si8O28F by Materials Project

Abstract

KCa4Si8O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. The Ca–F bond length is 2.29 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ca, and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. F is bonded in a square co-planar geometry to four equivalent Ca atoms.

Authors:
Publication Date:
Other Number(s):
mp-1181193
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KCa4Si8O28F; Ca-F-K-O-Si
OSTI Identifier:
1696088
DOI:
https://doi.org/10.17188/1696088

Citation Formats

The Materials Project. Materials Data on KCa4Si8O28F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696088.
The Materials Project. Materials Data on KCa4Si8O28F by Materials Project. United States. doi:https://doi.org/10.17188/1696088
The Materials Project. 2020. "Materials Data on KCa4Si8O28F by Materials Project". United States. doi:https://doi.org/10.17188/1696088. https://www.osti.gov/servlets/purl/1696088. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1696088,
title = {Materials Data on KCa4Si8O28F by Materials Project},
author = {The Materials Project},
abstractNote = {KCa4Si8O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. The Ca–F bond length is 2.29 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ca, and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. F is bonded in a square co-planar geometry to four equivalent Ca atoms.},
doi = {10.17188/1696088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}