Title: Materials Data on Sm2(InCo3)3 by Materials Project

Abstract

Sm2(Co3In)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to seven Co and six In atoms. There are a spread of Sm–Co bond distances ranging from 2.66–3.14 Å. There are a spread of Sm–In bond distances ranging from 3.19–3.28 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to seven Co and six In atoms. There are a spread of Sm–Co bond distances ranging from 2.67–3.11 Å. There are a spread of Sm–In bond distances ranging from 3.20–3.30 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to two equivalent Sm, six Co, and three In atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.77 Å. There are a spread of Co–In bond distances ranging from 2.65–2.74 Å. In the second Co site, Co is bonded to two equivalent Sm, seven Co, and three In atoms to form distorted CoSm2In3Co7 cuboctahedra that share corners with nine CoSm2In3Co7 cuboctahedra, edges with seven CoIn4Co8 cuboctahedra, and faces with seven CoSm2In3Co7 cuboctahedra. There are amore » spread of Co–Co bond distances ranging from 2.38–2.48 Å. There are a spread of Co–In bond distances ranging from 2.74–3.13 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to two equivalent Sm, six Co, and three In atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.77 Å. There are a spread of Co–In bond distances ranging from 2.62–2.73 Å. In the fourth Co site, Co is bonded to two equivalent Sm, seven Co, and three In atoms to form distorted CoSm2In3Co7 cuboctahedra that share corners with nine CoSm2In3Co7 cuboctahedra, edges with seven CoIn4Co8 cuboctahedra, and faces with seven CoSm2In3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.51 Å. There are a spread of Co–In bond distances ranging from 2.73–3.09 Å. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Sm, eight Co, and two equivalent In atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Co–In bond lengths. In the sixth Co site, Co is bonded to eight Co and four equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing CoIn4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.44 Å. There are a spread of Co–In bond distances ranging from 3.16–3.19 Å. In the seventh Co site, Co is bonded in a 1-coordinate geometry to one Sm, eight Co, and two equivalent In atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. There are one shorter (2.80 Å) and one longer (2.82 Å) Co–In bond lengths. In the eighth Co site, Co is bonded to two equivalent Sm, seven Co, and three In atoms to form a mixture of distorted edge, face, and corner-sharing CoSm2In3Co7 cuboctahedra. There are a spread of Co–In bond distances ranging from 2.70–3.14 Å. In the ninth Co site, Co is bonded to two equivalent Sm, seven Co, and three In atoms to form a mixture of distorted edge, face, and corner-sharing CoSm2In3Co7 cuboctahedra. There are one shorter (2.70 Å) and two longer (3.09 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to six Sm, four Co, and two equivalent In atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to six Sm, four Co, and two equivalent In atoms. In the third In site, In is bonded in a 6-coordinate geometry to eighteen Co atoms.« less

Publication Date:

2013-10-15

Other Number(s):

mp-672646

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Co-In-Sm; Sm2(InCo3)3; crystal structure

OSTI Identifier:

1281885

DOI:

https://doi.org/10.17188/1281885