Title: Materials Data on Pr5Al4(AgGe2)2 by Materials Project

Abstract

Pr5Al4(AgGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ag, eight Al, and two equivalent Ge atoms to form a mixture of edge and face-sharing PrAl8Ag2Ge2 cuboctahedra. Both Pr–Ag bond lengths are 3.49 Å. There are four shorter (3.25 Å) and four longer (3.39 Å) Pr–Al bond lengths. Both Pr–Ge bond lengths are 3.22 Å. In the second Pr site, Pr is bonded to six Ag, two equivalent Al, and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing PrAl2Ag6Ge4 cuboctahedra. There are two shorter (3.25 Å) and four longer (3.40 Å) Pr–Ag bond lengths. Both Pr–Al bond lengths are 3.51 Å. All Pr–Ge bond lengths are 3.24 Å. In the third Pr site, Pr is bonded to four equivalent Ag, two equivalent Al, and six Ge atoms to form a mixture of edge and face-sharing PrAl2Ag4Ge6 cuboctahedra. All Pr–Ag bond lengths are 3.33 Å. Both Pr–Al bond lengths are 3.26 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded to sixmore » Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Al bond lengths. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Ge bond lengths. In the fifth Pr site, Pr is bonded to six Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Pr–Al bond lengths. There are two shorter (3.26 Å) and four longer (3.30 Å) Pr–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to six Pr, two equivalent Al, and one Ge atom. Both Ag–Al bond lengths are 2.51 Å. The Ag–Ge bond length is 2.58 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. All Ag–Ge bond lengths are 2.55 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. All Al–Ge bond lengths are 2.49 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.52 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, two equivalent Ag, and one Al atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ag atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Pr, one Ag, and two equivalent Al atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to six Pr and three Al atoms.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1219897

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; Pr5Al4(AgGe2)2; Ag-Al-Ge-Pr

OSTI Identifier:

1680644

DOI:

https://doi.org/10.17188/1680644