Materials Data on Sm2Sb5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700806· OSTI ID:1700806

Sm2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.24–3.43 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.18–3.38 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (2.97 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (3.04 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Sm3+ and three Sb+1.20- atoms. The Sb–Sb bond length is 2.86 Å. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.26 Å. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded to six Sm3+ atoms to form distorted face-sharing SbSm6 pentagonal pyramids. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Sb+1.20- atoms. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 3-coordinate geometry to three Sb+1.20- 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: 1700806
• Report Number(s): mp-1208933
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sb-Sm
Sm2Sb5
crystal structure