Materials Data on Gd4(SiS4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1672675· OSTI ID:1672675

Gd4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.34 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.01 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Gd3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SGd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom.

• 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: 1672675
• Report Number(s): mp-1198817
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-S-Si
Gd4(SiS4)3
crystal structure