Title: Materials Data on YEr2Al9 by Materials Project

Abstract

Er2YAl9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with two ErAl12 cuboctahedra, faces with six YAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Almore » bond distances ranging from 3.05–3.08 Å. In the fourth Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlY2Er2Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with nine YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Y–Al bond distances ranging from 2.97–3.06 Å. In the second Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYEr3Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.06 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve YAl12 cuboctahedra, edges with twelve equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.92–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Er, two Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent ErAl12 cuboctahedra, edges with four YAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two YAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å. In the seventh Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Al–Al bond lengths.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1216111

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; YEr2Al9; Al-Er-Y

OSTI Identifier:

1748420

DOI:

https://doi.org/10.17188/1748420