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Title: Materials Data on Ta3TiB4 by Materials Project

Abstract

TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bondedmore » in a 9-coordinate geometry to four equivalent Ti3+, three Ta3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta3+ and two equivalent B3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217975
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; Ta3TiB4; B-Ta-Ti
OSTI Identifier:
1705976
DOI:
https://doi.org/10.17188/1705976

Citation Formats

The Materials Project. Materials Data on Ta3TiB4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705976.
The Materials Project. Materials Data on Ta3TiB4 by Materials Project. United States. doi:https://doi.org/10.17188/1705976
The Materials Project. 2020. "Materials Data on Ta3TiB4 by Materials Project". United States. doi:https://doi.org/10.17188/1705976. https://www.osti.gov/servlets/purl/1705976. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705976,
title = {Materials Data on Ta3TiB4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti3+, three Ta3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta3+ and two equivalent B3- atoms.},
doi = {10.17188/1705976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}