Title: Materials Data on Dy(FeSn)6 by Materials Project

Abstract

DyFe6Sn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share corners with four equivalent DyFe12Sn8 hexagonal bipyramids, faces with twenty-four FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are eight shorter (3.51 Å) and four longer (3.52 Å) Dy–Fe bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.03–3.16 Å. In the second Dy site, Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share corners with four equivalent DyFe12Sn8 hexagonal bipyramids, faces with twenty-four FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. There are a spread of Dy–Fe bond distances ranging from 3.50–3.52 Å. There are a spread of Dy–Sn bond distances ranging from 3.03–3.16 Å. In the third Dy site, Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share faces with twenty-four FeDy2Fe4Sn6 cuboctahedra and faces with six DyFe12Sn8 hexagonal bipyramids. There are four shorter (3.50 Å) and eight longer (3.51 Å) Dy–Femore » bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.02–3.14 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the second Fe site, Fe is bonded to two Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with six FeDy2Fe4Sn6 cuboctahedra, faces with ten FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.72–2.82 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.82 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.82 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Dy and six Fe atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to three Dy and six Fe atoms. In the eighth Sn site, Sn is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the tenth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the twelfth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six Fe atoms. In the thirteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-672392

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; Dy(FeSn)6; Dy-Fe-Sn

OSTI Identifier:

1281879

DOI:

https://doi.org/10.17188/1281879