Materials Data on Ce10S14O by Materials Project

Dataset · Wed Feb 11 04:00:00 EST 2015

DOI:https://doi.org/10.17188/1276677· OSTI ID:1276677

Ce10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ce–S bond distances ranging from 2.78–3.38 Å. The Ce–O bond length is 2.41 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with three equivalent SCe6 octahedra, corners with two equivalent OCe4 tetrahedra, a cornercorner with one SCe5 trigonal bipyramid, edges with two equivalent SCe5 trigonal bipyramids, and a faceface with one SCe6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form SCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with two equivalent OCe4 tetrahedra, corners with six equivalent SCe5 trigonal bipyramids, and faces with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five Ce3+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent SCe6 octahedra and corners with eight equivalent SCe5 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: 1276677
• Report Number(s): mp-579209
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-O-S
Ce10S14O
crystal structure