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Title: Materials Data on Ca2Ti2O5 by Materials Project

Abstract

Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalentmore » Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-3793
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; Ca2Ti2O5; Ca-O-Ti
OSTI Identifier:
1320726
DOI:
https://doi.org/10.17188/1320726

Citation Formats

The Materials Project. Materials Data on Ca2Ti2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320726.
The Materials Project. Materials Data on Ca2Ti2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1320726
The Materials Project. 2020. "Materials Data on Ca2Ti2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1320726. https://www.osti.gov/servlets/purl/1320726. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1320726,
title = {Materials Data on Ca2Ti2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1320726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}