Materials Data on Li2Sm5Sn7 by Materials Project

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

DOI:https://doi.org/10.17188/1700468· OSTI ID:1700468

Li2Sm5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to one Sm and six Sn atoms. The Li–Sm bond length is 3.33 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.32 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to one Sm and five Sn atoms. The Li–Sm bond length is 3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.89–3.04 Å. There are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.19–3.56 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.60 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.12–3.83 Å. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.16–3.57 Å. In the fifth Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.12–3.35 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Sm, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Sm, and two Sn atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Sm, and two Sn atoms. The Sn–Sn bond length is 2.95 Å. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to three Li, five Sm, and two Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms. There are one shorter (3.00 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms.

• 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: 1700468
• Report Number(s): mp-1197729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Sm-Sn
Li2Sm5Sn7
crystal structure