Materials Data on Li2Pr5Sn7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676786· OSTI ID:1676786

Li2Pr5Sn7 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 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two 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: 1676786
• Report Number(s): mp-1211048
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Pr-Sn
Li2Pr5Sn7
crystal structure