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Title: Materials Data on Cs2Ti(Si2O5)3 by Materials Project

Abstract

Cs2TiSi6O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.70 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are three 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 TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4more » tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-559460
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; Cs2Ti(Si2O5)3; Cs-O-Si-Ti
OSTI Identifier:
1270878
DOI:
https://doi.org/10.17188/1270878

Citation Formats

The Materials Project. Materials Data on Cs2Ti(Si2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270878.
The Materials Project. Materials Data on Cs2Ti(Si2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270878
The Materials Project. 2020. "Materials Data on Cs2Ti(Si2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270878. https://www.osti.gov/servlets/purl/1270878. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270878,
title = {Materials Data on Cs2Ti(Si2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2TiSi6O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.70 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are three 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 TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.},
doi = {10.17188/1270878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}