Materials Data on Pr10S14O by Materials Project

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

DOI:https://doi.org/10.17188/1269144· OSTI ID:1269144

Pr10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.82–3.13 Å. The Pr–O bond length is 2.44 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form SPr6 octahedra that share corners with two equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, corners with six equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, a cornercorner with one SPr5 trigonal bipyramid, edges with two equivalent SPr5 trigonal bipyramids, and a faceface with one SPr6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent SPr6 octahedra and corners with eight equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

• 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: 1269144
• Report Number(s): mp-556056
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pr-S
Pr10S14O
crystal structure