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Title: Materials Data on Zr4GeSb7 by Materials Project

Abstract

Zr4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.21 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.13 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.32 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in amore » 5-coordinate geometry to five Zr4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Zr4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215353
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; Zr4GeSb7; Ge-Sb-Zr
OSTI Identifier:
1674569
DOI:
https://doi.org/10.17188/1674569

Citation Formats

The Materials Project. Materials Data on Zr4GeSb7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674569.
The Materials Project. Materials Data on Zr4GeSb7 by Materials Project. United States. doi:https://doi.org/10.17188/1674569
The Materials Project. 2020. "Materials Data on Zr4GeSb7 by Materials Project". United States. doi:https://doi.org/10.17188/1674569. https://www.osti.gov/servlets/purl/1674569. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1674569,
title = {Materials Data on Zr4GeSb7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.21 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.13 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.32 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Zr4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms.},
doi = {10.17188/1674569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}