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Title: Materials Data on Zr3(Mn2Si3)2 by Materials Project

Abstract

Zr3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.75–2.87 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.62–2.85 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.93 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.51 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometrymore » to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.47 Å. There are six inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 6-coordinate geometry to one Zr+2.67+, four equivalent Mn2+, and one Si+2.67- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 10-coordinate geometry to six Zr+2.67+, two equivalent Mn2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to five Zr+2.67+ and four Mn2+ atoms. In the fourth Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four Zr+2.67+ and five Mn2+ atoms. In the fifth Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to one Zr+2.67+ and six Mn2+ atoms. In the sixth Si+2.67- site, Si+2.67- is bonded in a 12-coordinate geometry to four Zr+2.67+ and four equivalent Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-31310
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; Zr3(Mn2Si3)2; Mn-Si-Zr
OSTI Identifier:
1205581
DOI:
https://doi.org/10.17188/1205581

Citation Formats

The Materials Project. Materials Data on Zr3(Mn2Si3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205581.
The Materials Project. Materials Data on Zr3(Mn2Si3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205581
The Materials Project. 2020. "Materials Data on Zr3(Mn2Si3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205581. https://www.osti.gov/servlets/purl/1205581. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1205581,
title = {Materials Data on Zr3(Mn2Si3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.75–2.87 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.62–2.85 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.93 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.51 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.47 Å. There are six inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 6-coordinate geometry to one Zr+2.67+, four equivalent Mn2+, and one Si+2.67- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 10-coordinate geometry to six Zr+2.67+, two equivalent Mn2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to five Zr+2.67+ and four Mn2+ atoms. In the fourth Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four Zr+2.67+ and five Mn2+ atoms. In the fifth Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to one Zr+2.67+ and six Mn2+ atoms. In the sixth Si+2.67- site, Si+2.67- is bonded in a 12-coordinate geometry to four Zr+2.67+ and four equivalent Mn2+ atoms.},
doi = {10.17188/1205581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}