Materials Data on Lu5(Si5Ir2)2 by Materials Project

Abstract

Lu5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to twelve Si+3.20- atoms to form distorted LuSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent LuSi8 hexagonal bipyramids, faces with two equivalent LuSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.86 Å) and four longer (3.26 Å) Lu–Si bond lengths. In the second Lu3+ site, Lu3+ is bonded to eight Si+3.20- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent LuSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.03 Å. In the third Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+3.20- atoms. There are a spread of Lu–Si bond distances ranging from 3.16–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one LuSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.49 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 Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.35 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.39 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.75 Å.