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Title: Materials Data on CaTiSiO5 by Materials Project

Abstract

CaTiSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6440
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; CaTiSiO5; Ca-O-Si-Ti
OSTI Identifier:
1280390
DOI:
10.17188/1280390

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaTiSiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280390.
Persson, Kristin, & Project, Materials. Materials Data on CaTiSiO5 by Materials Project. United States. doi:10.17188/1280390.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaTiSiO5 by Materials Project". United States. doi:10.17188/1280390. https://www.osti.gov/servlets/purl/1280390. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280390,
title = {Materials Data on CaTiSiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaTiSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1280390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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