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Title: Materials Data on K2TiSi3O10 by Materials Project

Abstract

K2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There aremore » a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197256
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; K2TiSi3O10; K-O-Si-Ti
OSTI Identifier:
1717000
DOI:
https://doi.org/10.17188/1717000

Citation Formats

The Materials Project. Materials Data on K2TiSi3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717000.
The Materials Project. Materials Data on K2TiSi3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1717000
The Materials Project. 2020. "Materials Data on K2TiSi3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1717000. https://www.osti.gov/servlets/purl/1717000. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1717000,
title = {Materials Data on K2TiSi3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom.},
doi = {10.17188/1717000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}