Materials Data on La10Se14O by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270379· OSTI ID:1270379

La10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.24 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.61 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of La–Se bond distances ranging from 2.95–3.30 Å. The La–O bond length is 2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with three equivalent SeLa6 octahedra, corners with two equivalent OLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, edges with two equivalent SeLa5 trigonal bipyramids, and a faceface with one SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the fourth Se2- site, Se2- is bonded to six La3+ atoms to form SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with six equivalent SeLa5 trigonal bipyramids, and faces with two equivalent SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SeLa6 octahedra and corners with eight equivalent SeLa5 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: 1270379
• Report Number(s): mp-558535
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Se
La10Se14O
crystal structure