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Title: Materials Data on Ti2CdO5 by Materials Project

Abstract

Ti2CdO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cd2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cd2+ atom to form distorted OTi3Cd trigonal pyramids that share a cornercorner with one OTi2Cd2 tetrahedra, corners with three equivalent OTi3Cd trigonal pyramids, edges with two equivalent OTi2Cd2 tetrahedra, and edges with two equivalent OTi3Cd trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted OTi2Cd2 tetrahedra that share corners with two equivalent OTi2Cd2 tetrahedra, corners with two equivalent OTi3Cd trigonal pyramids, and edges with four equivalent OTi3Cd trigonal pyramids.

Publication Date:
Other Number(s):
mp-849246
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; Ti2CdO5; Cd-O-Ti
OSTI Identifier:
1308166
DOI:
https://doi.org/10.17188/1308166

Citation Formats

The Materials Project. Materials Data on Ti2CdO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308166.
The Materials Project. Materials Data on Ti2CdO5 by Materials Project. United States. doi:https://doi.org/10.17188/1308166
The Materials Project. 2020. "Materials Data on Ti2CdO5 by Materials Project". United States. doi:https://doi.org/10.17188/1308166. https://www.osti.gov/servlets/purl/1308166. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1308166,
title = {Materials Data on Ti2CdO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2CdO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cd2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cd2+ atom to form distorted OTi3Cd trigonal pyramids that share a cornercorner with one OTi2Cd2 tetrahedra, corners with three equivalent OTi3Cd trigonal pyramids, edges with two equivalent OTi2Cd2 tetrahedra, and edges with two equivalent OTi3Cd trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted OTi2Cd2 tetrahedra that share corners with two equivalent OTi2Cd2 tetrahedra, corners with two equivalent OTi3Cd trigonal pyramids, and edges with four equivalent OTi3Cd trigonal pyramids.},
doi = {10.17188/1308166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}