Title: Materials Data on Er14Ag51 by Materials Project

Abstract

Ag51Er14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.09–3.38 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.07–3.35 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.10–3.62 Å. In the fourth Er site, Er is bonded in a 1-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 2.94–3.36 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.11–3.29 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Er and eight Ag atoms. There are two shorter (2.79 Å) and six longermore » (2.92 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Er and eight Ag atoms. There are two shorter (2.79 Å) and six longer (2.91 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.11 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.11 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Er and seven Ag atoms. All Ag–Ag bond lengths are 2.90 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.79–3.05 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Er and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.78–3.05 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Er and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–2.92 Å. In the tenth Ag site, Ag is bonded to four Er and eight Ag atoms to form a mixture of edge and face-sharing AgEr4Ag8 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.75 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Er and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Er and eight Ag atoms to form a mixture of edge and face-sharing AgEr4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Er and six Ag atoms. Both Ag–Ag bond lengths are 2.79 Å.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1225453

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Er14Ag51; Ag-Er

OSTI Identifier:

1734032

DOI:

https://doi.org/10.17188/1734032