Materials Data on Tm2MgS4 by Materials Project

Dataset · Wed Jan 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1711882· OSTI ID:1711882

MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.50 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.65–3.24 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form distorted edge-sharing TmS6 pentagonal pyramids. There are a spread of Tm–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ 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: 1711882
• Report Number(s): mp-1232322
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-S-Tm
Tm2MgS4
crystal structure