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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1745913
- Report Number(s):
- mp-1197099
- Country of Publication:
- United States
- Language:
- English
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