Materials Data on Dy5(Si5Ir2)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733716· OSTI ID:1733716

Dy5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to twelve Si+3.20- atoms to form distorted DySi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent DySi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.92 Å) and four longer (3.27 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to eight Si+3.20- atoms to form distorted DySi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent DySi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.91–3.03 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.20 Å) and two longer (3.24 Å) Dy–Si bond lengths. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent DySi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent DySi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.34 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.43 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Dy3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.80 Å.

• 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: 1733716
• Report Number(s): mp-1198889
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Ir-Si
Dy5(Si5Ir2)2
crystal structure