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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2Si5Ru3 by Materials Project

Tb2Ru3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.96–3.33 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Si+2.40- atoms to form a mixture of distorted corner and edge-sharing RuSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.38–2.44 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.45 Å) and two longer (2.53 Å) Ru–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 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ru2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.55 Å) and two longer (2.81 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Tb3+, three Ru2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiRu by Materials Project

TbRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Si atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Tb–Ru bond lengths. There are a spread of Tb–Si bond distances ranging from 3.02–3.24 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiRu)2 by Materials Project

TbRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.22 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Si3Ru)4 by Materials Project

Tb3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent TbSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Tb–Si bond distances ranging from 3.03–3.10 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form distorted TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent TbSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 2.98–3.24 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent TbSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent TbSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.52 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.34 Å) and four longer (2.41 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Tb3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 5-coordinate geometry to two equivalent Tb3+, three equivalent Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Tb3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Tb3+, two Ru+3.75+, and four Si2- atoms.

36 MATERIALS SCIENCE↗