U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project
Abstract
Ti9Fe2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.79–2.92 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.89 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.62 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-684003
- 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; Ti9Fe2(B4Ru9)2; B-Fe-Ru-Ti
- OSTI Identifier:
- 1283845
- DOI:
- https://doi.org/10.17188/1283845
Citation Formats
The Materials Project. Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283845.
The Materials Project. Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283845
The Materials Project. 2020.
"Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283845. https://www.osti.gov/servlets/purl/1283845. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283845,
title = {Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti9Fe2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.79–2.92 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.89 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.62 Å. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent B atoms. All Ru–Fe bond lengths are 2.81 Å. All Ru–B bond lengths are 2.23 Å. Fe is bonded in a 11-coordinate geometry to eight Ru, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.39 Å. Both Fe–B bond lengths are 2.54 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Fe atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.},
doi = {10.17188/1283845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}