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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm(SiNi)2 by Materials Project

Tm(NiSi)2 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 3.03 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(SiNi5)2 by Materials Project

TmNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tm–Ni bond distances ranging from 2.87–3.06 Å. All Tm–Si bond lengths are 3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form NiTm2Si2Ni8 cuboctahedra that share corners with six equivalent SiTm2Ni10 cuboctahedra, corners with twelve NiTm2Si2Ni8 cuboctahedra, edges with four equivalent NiTm2Si2Ni8 cuboctahedra, edges with four equivalent SiTm2Ni10 cuboctahedra, faces with two equivalent SiTm2Ni10 cuboctahedra, and faces with twelve NiTm2Si2Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Tm, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.96 Å. Both Ni–Si bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form distorted NiTm2Si2Ni8 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with two equivalent SiTm2Ni10 cuboctahedra, edges with five NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with eleven NiTm2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Tm and ten Ni atoms to form distorted SiTm2Ni10 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with eight NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with ten NiTm2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSi2Ni by Materials Project

TmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Si atoms. All Tm–Ni bond lengths are 3.00 Å. There are a spread of Tm–Si bond distances ranging from 2.98–3.10 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Si3Ni by Materials Project

Tm3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.22 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.03 Å. In the third Tm3+ site, Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with four equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.86–3.02 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Si5Ni3 by Materials Project

Tm2Ni3Si5 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 2.84–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.60 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 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 Tm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SiNi3)2 by Materials Project

Tm3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.79 Å) and four longer (2.91 Å) Tm–Ni bond lengths. All Tm–Si bond lengths are 3.09 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Si bond lengths are 2.39 Å. Si is bonded to six equivalent Tm and six equivalent Ni atoms to form a mixture of corner and face-sharing SiTm6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗