Title: Materials Data on ZrGa6(FeCo)3 by Materials Project

Abstract

ZrGa6(FeCo)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to four Fe, six Co, and eight Ga atoms to form distorted ZrGa8Fe4Co6 hexagonal bipyramids that share corners with six equivalent ZrGa8Fe4Co6 hexagonal bipyramids, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with eight CoZr2Ga6Fe3Co cuboctahedra, faces with twelve FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (3.23 Å) and two longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Co bond distances ranging from 3.19–3.25 Å. There are a spread of Zr–Ga bond distances ranging from 2.80–2.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Co and six Ga atoms to form distorted FeGa6Co4 cuboctahedra that share corners with four equivalent CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, faces with four CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded to two equivalentmore » Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–Co bond lengths are 2.46 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Co bond lengths are 2.48 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Zr, three Fe, one Co, and six Ga atoms to form distorted CoZr2Ga6Fe3Co cuboctahedra that share corners with six FeGa6Co4 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with three FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, an edgeedge with one ZrGa8Fe4Co6 hexagonal bipyramid, faces with three CoZr2Ga6Fe3Co cuboctahedra, faces with five FeGa6Co4 cuboctahedra, and faces with three equivalent ZrGa8Fe4Co6 hexagonal bipyramids. The Co–Co bond length is 2.54 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.62 Å. In the second Co site, Co is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted CoZr2Ga6Fe2Co2 cuboctahedra that share corners with four FeZr2Ga6Fe2Co2 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, edges with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids, faces with four equivalent CoZr2Ga6Fe3Co cuboctahedra, faces with six FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, three Fe, and three Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, three Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, three Fe, and three Co atoms.« less

Authors:

The Materials Project

Publication Date:

Sun May 03 00:00:00 EDT 2020

Other Number(s):

mp-1215402

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; ZrGa6(FeCo)3; Co-Fe-Ga-Zr

OSTI Identifier:

1746364

DOI:

https://doi.org/10.17188/1746364