Materials Data on La4Se7S by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687228· OSTI ID:1687228

La4Se7S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to eight Se+1.14- and one S2- atom. There are a spread of La–Se bond distances ranging from 3.01–3.34 Å. The La–S bond length is 3.03 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.31 Å. There are one shorter (2.98 Å) and one longer (3.11 Å) La–S bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.30 Å. There are one shorter (2.97 Å) and one longer (3.21 Å) La–S bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the third Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the sixth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the seventh Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. S2- is bonded to five La+2.50+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids.

• 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: 1687228
• Report Number(s): mp-1223069
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-S-Se
La4Se7S
crystal structure