Materials Data on Ce10Se14O by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1709485· OSTI ID:1709485

Ce10Se14O 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 Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.53 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.17 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Ce–Se bond distances ranging from 2.90–3.24 Å. The Ce–O bond length is 2.45 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with two equivalent SeCe6 octahedra, corners with two equivalent OCe4 tetrahedra, corners with six equivalent SeCe5 trigonal bipyramids, and faces with two equivalent SeCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 trigonal bipyramids that share corners with three equivalent SeCe6 octahedra, corners with two equivalent OCe4 tetrahedra, a cornercorner with one SeCe5 trigonal bipyramid, edges with two equivalent SeCe5 trigonal bipyramids, and a faceface with one SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra and corners with eight equivalent SeCe5 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: 1709485
• Report Number(s): mp-1198305
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-O-Se
Ce10Se14O
crystal structure