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Title: Materials Data on ZrTiMn4 by Materials Project

Abstract

ZrTiMn4 is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr3Ti3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.35–2.53 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. In the third Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1215230
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; ZrTiMn4; Mn-Ti-Zr
OSTI Identifier:
1694766
DOI:
https://doi.org/10.17188/1694766

Citation Formats

The Materials Project. Materials Data on ZrTiMn4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694766.
The Materials Project. Materials Data on ZrTiMn4 by Materials Project. United States. doi:https://doi.org/10.17188/1694766
The Materials Project. 2020. "Materials Data on ZrTiMn4 by Materials Project". United States. doi:https://doi.org/10.17188/1694766. https://www.osti.gov/servlets/purl/1694766. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1694766,
title = {Materials Data on ZrTiMn4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTiMn4 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr3Ti3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.35–2.53 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. In the third Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra.},
doi = {10.17188/1694766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}