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Title: Materials Data on K29NaHg48 by Materials Project

Abstract

NaK29Hg48 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one K26NaHg48 framework. In the K26NaHg48 framework, there are four inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to two equivalent K and ten Hg atoms. Both K–K bond lengths are 3.89 Å. There are a spread of K–Hg bond distances ranging from 3.58–3.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to four K and twelve Hg atoms. The K–K bond length is 3.77 Å. There are a spread of K–Hg bond distances ranging from 3.70–3.97 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Hg atoms. There are four shorter (3.55 Å) and eight longer (3.70 Å) K–Hg bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. All K–Hg bond lengths are 3.68 Å. Na is bonded in a cuboctahedral geometry to twelve equivalent Hg atoms. All Na–Hg bond lengths are 3.18 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 11-coordinate geometrymore » to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.38 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to five K, one Na, and two Hg atoms. The Hg–Hg bond length is 3.19 Å. In the third Hg site, Hg is bonded in a 11-coordinate geometry to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.26–3.35 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684037
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; K29NaHg48; Hg-K-Na
OSTI Identifier:
1283865
DOI:
10.17188/1283865

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K29NaHg48 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1283865.
Persson, Kristin, & Project, Materials. Materials Data on K29NaHg48 by Materials Project. United States. doi:10.17188/1283865.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on K29NaHg48 by Materials Project". United States. doi:10.17188/1283865. https://www.osti.gov/servlets/purl/1283865. Pub date:Sat Mar 21 00:00:00 EDT 2015
@article{osti_1283865,
title = {Materials Data on K29NaHg48 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaK29Hg48 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one K26NaHg48 framework. In the K26NaHg48 framework, there are four inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to two equivalent K and ten Hg atoms. Both K–K bond lengths are 3.89 Å. There are a spread of K–Hg bond distances ranging from 3.58–3.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to four K and twelve Hg atoms. The K–K bond length is 3.77 Å. There are a spread of K–Hg bond distances ranging from 3.70–3.97 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Hg atoms. There are four shorter (3.55 Å) and eight longer (3.70 Å) K–Hg bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. All K–Hg bond lengths are 3.68 Å. Na is bonded in a cuboctahedral geometry to twelve equivalent Hg atoms. All Na–Hg bond lengths are 3.18 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 11-coordinate geometry to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.38 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to five K, one Na, and two Hg atoms. The Hg–Hg bond length is 3.19 Å. In the third Hg site, Hg is bonded in a 11-coordinate geometry to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.26–3.35 Å.},
doi = {10.17188/1283865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}

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