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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm(CoSi)2 by Materials Project

TmCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 2.99 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Co3Si5 by Materials Project

Tm2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.82–3.05 Å. There are two inequivalent Co2+ sites. In the first 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 2.24–2.31 Å. In the second 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 (2.52 Å) Co–Si bond lengths. There are three 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 Tm3+, 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 second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCoSi2 by Materials Project

TmCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Tm–Co bond lengths are 3.04 Å. There are a spread of Tm–Si bond distances ranging from 3.00–3.12 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are one shorter (2.21 Å) and four longer (2.30 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Co2Si3 by Materials Project

Tm3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five Si4- atoms to form TmSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent TmSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.84 Å) and one longer (3.14 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.24 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 TmSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent TmSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Co2Si7)2 by Materials Project

Tm5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+1.71- atoms to form TmSi12 cuboctahedra that share corners with four equivalent TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.05 Å. In the second Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.88–3.08 Å. In the third Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.07 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 TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent TmSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 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 2.29–2.32 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.59 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tm3+ and two Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tm3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Tm3+, three equivalent Co+2.25+, and four Si+1.71- atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Si–Si bond lengths. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.53 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗