Materials Data on Tm8S11 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1193341· OSTI ID:1193341

Tm8S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with five TmS6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.90 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.70–3.38 Å. In the fifth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.66 Å) and four longer (2.70 Å) Tm–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted rectangular see-saw-like geometry to five Tm atoms. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the third S site, S is bonded to five Tm atoms to form a mixture of edge and corner-sharing STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the fifth S site, S is bonded to four Tm atoms to form STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with ten STm5 trigonal bipyramids, and edges with two equivalent STm5 trigonal bipyramids. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm 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: 1193341
• Report Number(s): mp-18680
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Tm
Tm8S11
crystal structure