Materials Data on TmPS by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697583· OSTI ID:1697583

TmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Tm–P bond lengths are 3.05 Å. There are a spread of Tm–S bond distances ranging from 2.73–2.86 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tm–P bond lengths. There are a spread of Tm–S bond distances ranging from 2.70–2.81 Å. P1- is bonded in a 6-coordinate geometry to four Tm3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm5 trigonal bipyramids.

• 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: 1697583
• Report Number(s): mp-1192180
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
P-S-Tm
TmPS
crystal structure