Materials Data on Tm2Re3Si5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704836· OSTI ID:1704836

Tm2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.83–3.22 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.45–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.63 Å.

• 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: 1704836
• Report Number(s): mp-1200427
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Re-Si-Tm
Tm2Re3Si5
crystal structure