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Title: Materials Data on Ti3CuO8 by Materials Project

Abstract

Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the secondmore » O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.« less

Publication Date:
Other Number(s):
mp-1103016
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; Ti3CuO8; Cu-O-Ti
OSTI Identifier:
1663914
DOI:
https://doi.org/10.17188/1663914

Citation Formats

The Materials Project. Materials Data on Ti3CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663914.
The Materials Project. Materials Data on Ti3CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1663914
The Materials Project. 2020. "Materials Data on Ti3CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1663914. https://www.osti.gov/servlets/purl/1663914. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1663914,
title = {Materials Data on Ti3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.},
doi = {10.17188/1663914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}