Materials Data on La8Sb2Se15 by Materials Project

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

DOI:https://doi.org/10.17188/1680478· OSTI ID:1680478

La8Sb2Se15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.91–3.27 Å. In the second La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.91–3.20 Å. In the third 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 3.09–3.47 Å. In the fourth 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 3.05–3.17 Å. Sb3+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.30 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded to five La3+ and one Sb3+ atom to form distorted SeLa5Sb octahedra that share corners with two equivalent SeLa5Sb octahedra, corners with two equivalent SeLa4 tetrahedra, corners with two SeLa4Sb trigonal bipyramids, edges with two SeLa4Sb trigonal bipyramids, and faces with two SeLa4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth Se2- site, Se2- is bonded to four La3+ atoms to form distorted SeLa4 tetrahedra that share corners with four equivalent SeLa5Sb octahedra and edges with four SeLa4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded to four La3+ and one Sb3+ atom to form distorted SeLa4Sb trigonal bipyramids that share a cornercorner with one SeLa5Sb octahedra, corners with three equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa5Sb octahedra, an edgeedge with one SeLa4 tetrahedra, an edgeedge with one SeLa5 trigonal bipyramid, and a faceface with one SeLa5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form SeLa5 trigonal bipyramids that share a cornercorner with one SeLa5Sb octahedra, corners with five SeLa4Sb trigonal bipyramids, an edgeedge with one SeLa5Sb octahedra, an edgeedge with one SeLa4 tetrahedra, an edgeedge with one SeLa4Sb trigonal bipyramid, and a faceface with one SeLa5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.

• 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: 1680478
• Report Number(s): mp-1212218
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Sb-Se
La8Sb2Se15
crystal structure