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Title: Materials Data on SrHg8 by Materials Project

Abstract

SrHg8 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.67–3.88 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.99 Å. There are sixteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.36 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.31 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.27 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Sr and five Hg atoms.more » There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the fifth Hg site, Hg is bonded in a 5-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.37 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.28 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.00 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to six Hg atoms. There are two shorter (3.31 Å) and two longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. The Hg–Hg bond length is 3.33 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.00 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to nine Hg atoms. In the fifteenth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. In the sixteenth Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and three Hg atoms.« less

Publication Date:
Other Number(s):
mp-1203966
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; SrHg8; Hg-Sr
OSTI Identifier:
1652348
DOI:
https://doi.org/10.17188/1652348

Citation Formats

The Materials Project. Materials Data on SrHg8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652348.
The Materials Project. Materials Data on SrHg8 by Materials Project. United States. doi:https://doi.org/10.17188/1652348
The Materials Project. 2020. "Materials Data on SrHg8 by Materials Project". United States. doi:https://doi.org/10.17188/1652348. https://www.osti.gov/servlets/purl/1652348. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652348,
title = {Materials Data on SrHg8 by Materials Project},
author = {The Materials Project},
abstractNote = {SrHg8 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.67–3.88 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.99 Å. There are sixteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.36 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.31 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.27 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the fifth Hg site, Hg is bonded in a 5-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.37 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.28 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.00 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to six Hg atoms. There are two shorter (3.31 Å) and two longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. The Hg–Hg bond length is 3.33 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.00 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to nine Hg atoms. In the fifteenth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. In the sixteenth Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and three Hg atoms.},
doi = {10.17188/1652348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}