Materials Data on LaSn by Materials Project

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

DOI:https://doi.org/10.17188/1708385· OSTI ID:1708385

LaSn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to seven Sn atoms to form a mixture of corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.19–3.50 Å. In the second La site, La is bonded in a 2-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.94 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.17–3.93 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.27–3.74 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.37–3.46 Å. In the sixth La site, La is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.34–3.64 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.59 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to six La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven La and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are one shorter (3.02 Å) and one longer (3.28 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to six La and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a hexagonal planar geometry to four equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. In the tenth Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the eleventh Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.13 Å.

• 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: 1708385
• Report Number(s): mp-1198789
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Sn
LaSn
crystal structure