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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuSiIr by Materials Project

LuIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Lu–Ir bond distances ranging from 2.98–3.20 Å. There are a spread of Lu–Si bond distances ranging from 2.89–2.96 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.55 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Si5Ir2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si5Ir3 by Materials Project

Lu2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 1-coordinate geometry to ten Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.93–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.56 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ir+4.67+ atoms.

36 MATERIALS SCIENCE↗