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Title: Materials Data on Mn12SiP3 by Materials Project

Abstract

Mn12SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Si and two P atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Mn–Si bond lengths. Both Mn–P bond lengths are 2.32 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.27–2.35 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.29–2.32 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.30 Å. There are one shorter (2.31 Å) and one longer (2.37 Å)more » Mn–P bond lengths. In the sixth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.43 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.39 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.36 Å. There are one shorter (2.26 Å) and one longer (2.40 Å) Mn–P bond lengths. In the ninth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.36 Å. The Mn–P bond length is 2.39 Å. In the tenth Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Mn–P bond lengths. In the eleventh Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Mn–P bond lengths. In the twelfth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.38 Å. The Mn–P bond length is 2.34 Å. Si is bonded in a 9-coordinate geometry to nine Mn atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.« less

Publication Date:
Other Number(s):
mp-1222102
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn12SiP3; Mn-P-Si
OSTI Identifier:
1757820
DOI:
https://doi.org/10.17188/1757820

Citation Formats

The Materials Project. Materials Data on Mn12SiP3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757820.
The Materials Project. Materials Data on Mn12SiP3 by Materials Project. United States. doi:https://doi.org/10.17188/1757820
The Materials Project. 2020. "Materials Data on Mn12SiP3 by Materials Project". United States. doi:https://doi.org/10.17188/1757820. https://www.osti.gov/servlets/purl/1757820. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757820,
title = {Materials Data on Mn12SiP3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn12SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Si and two P atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Mn–Si bond lengths. Both Mn–P bond lengths are 2.32 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.27–2.35 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.29–2.32 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.30 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Mn–P bond lengths. In the sixth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.43 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.39 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.36 Å. There are one shorter (2.26 Å) and one longer (2.40 Å) Mn–P bond lengths. In the ninth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.36 Å. The Mn–P bond length is 2.39 Å. In the tenth Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Mn–P bond lengths. In the eleventh Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Mn–P bond lengths. In the twelfth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.38 Å. The Mn–P bond length is 2.34 Å. Si is bonded in a 9-coordinate geometry to nine Mn atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.},
doi = {10.17188/1757820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}