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Title: Materials Data on Sr11Hg54 by Materials Project

Abstract

Sr11Hg54 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.32–3.74 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.26–3.52 Å. In the third Sr site, Sr is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.71 Å. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.46–3.76 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the second Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.29 Å. In the third Hg site,more » Hg is bonded in a 2-coordinate geometry to two Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.28 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.36 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.26 Å. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and three Hg atoms. There are one shorter (3.09 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.15 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to three equivalent Sr and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the tenth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and two equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are one shorter (3.04 Å) and one longer (3.15 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.18 Å. In the fourteenth Hg site, Hg is bonded in a 10-coordinate geometry to three Sr and seven Hg atoms.« less

Publication Date:
Other Number(s):
mp-1209515
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; Sr11Hg54; Hg-Sr
OSTI Identifier:
1681443
DOI:
https://doi.org/10.17188/1681443

Citation Formats

The Materials Project. Materials Data on Sr11Hg54 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681443.
The Materials Project. Materials Data on Sr11Hg54 by Materials Project. United States. doi:https://doi.org/10.17188/1681443
The Materials Project. 2020. "Materials Data on Sr11Hg54 by Materials Project". United States. doi:https://doi.org/10.17188/1681443. https://www.osti.gov/servlets/purl/1681443. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681443,
title = {Materials Data on Sr11Hg54 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr11Hg54 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.32–3.74 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.26–3.52 Å. In the third Sr site, Sr is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.71 Å. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.46–3.76 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the second Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.29 Å. In the third Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.28 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.36 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.26 Å. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and three Hg atoms. There are one shorter (3.09 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.15 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to three equivalent Sr and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the tenth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and two equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are one shorter (3.04 Å) and one longer (3.15 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.18 Å. In the fourteenth Hg site, Hg is bonded in a 10-coordinate geometry to three Sr and seven Hg atoms.},
doi = {10.17188/1681443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}