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Title: Materials Data on Ca4Hg9 by Materials Project

Abstract

Ca4Hg9 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to eleven Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.14–3.58 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.22–3.50 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Ca atoms. In the second Hg site, Hg is bonded in a 7-coordinate geometry to six Ca and one Hg atom. The Hg–Hg bond length is 3.08 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Ca and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four equivalent Ca and four Hg atoms. In the sixth Hgmore » site, Hg is bonded in a 4-coordinate geometry to four Ca atoms.« less

Publication Date:
Other Number(s):
mp-12541
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; Ca4Hg9; Ca-Hg
OSTI Identifier:
1188968
DOI:
10.17188/1188968

Citation Formats

The Materials Project. Materials Data on Ca4Hg9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188968.
The Materials Project. Materials Data on Ca4Hg9 by Materials Project. United States. doi:10.17188/1188968.
The Materials Project. 2020. "Materials Data on Ca4Hg9 by Materials Project". United States. doi:10.17188/1188968. https://www.osti.gov/servlets/purl/1188968. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1188968,
title = {Materials Data on Ca4Hg9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Hg9 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to eleven Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.14–3.58 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.22–3.50 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Ca atoms. In the second Hg site, Hg is bonded in a 7-coordinate geometry to six Ca and one Hg atom. The Hg–Hg bond length is 3.08 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Ca and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four equivalent Ca and four Hg atoms. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca atoms.},
doi = {10.17188/1188968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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