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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2Co3Si5 by Materials Project

Lu2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.84–3.13 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.61 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.35 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.72 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Co2Si7)2 by Materials Project

Lu5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.86–3.06 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.85–3.06 Å. In the third Lu3+ site, Lu3+ is bonded to twelve Si+1.71- atoms to form LuSi12 cuboctahedra that share corners with four equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent LuSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.48 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.30 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 1-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Lu3+ and two Si+1.71- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Lu3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Lu3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Co2Si3 by Materials Project

Lu3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five Si4- atoms to form LuSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent LuSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Lu–Si bond distances ranging from 2.82–3.12 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.87–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent LuSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent LuSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Lu3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Lu3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Co3Si5 by Materials Project

Lu2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.81–3.07 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.55 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗