Materials Data on Y(FeGe)6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1687239· OSTI ID:1687239

Y(FeGe)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded to twelve Fe and eight Ge atoms to form distorted YFe12Ge8 hexagonal bipyramids that share corners with four equivalent YFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeY2Fe4Ge6 cuboctahedra, and faces with four equivalent YFe12Ge8 hexagonal bipyramids. There are a spread of Y–Fe bond distances ranging from 3.24–3.28 Å. There are a spread of Y–Ge bond distances ranging from 2.82–2.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four Fe, and six Ge atoms to form distorted FeY2Fe4Ge6 cuboctahedra that share corners with four equivalent FeY2Fe4Ge6 cuboctahedra, edges with two equivalent FeY2Fe4Ge6 cuboctahedra, faces with four equivalent FeY2Fe4Ge6 cuboctahedra, and faces with four equivalent YFe12Ge8 hexagonal bipyramids. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.50–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ge atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are four shorter (2.51 Å) and two longer (2.66 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.47–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Y and six Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Y and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Y, six Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1687239
• Report Number(s): mp-1194620
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-Y
Y(FeGe)6
crystal structure