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Title: Materials Data on KAlSi3O8 by Materials Project

Abstract

KAlSi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.86 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–Omore » bond distances ranging from 1.78–1.86 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.70–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Si4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223534
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; KAlSi3O8; Al-K-O-Si
OSTI Identifier:
1685095
DOI:
https://doi.org/10.17188/1685095

Citation Formats

The Materials Project. Materials Data on KAlSi3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685095.
The Materials Project. Materials Data on KAlSi3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1685095
The Materials Project. 2020. "Materials Data on KAlSi3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1685095. https://www.osti.gov/servlets/purl/1685095. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685095,
title = {Materials Data on KAlSi3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlSi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.86 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.78–1.86 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.70–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Si4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Si4+ atoms.},
doi = {10.17188/1685095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}