Title: Materials Data on Sm10Pd21 by Materials Project

Abstract

Sm10Pd21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.80–3.11 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.20 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.21 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.16 Å. In the fifth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.17 Å. In the sixth Sm site, Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.83–3.04 Å. In the seventh Sm site, Sm is bonded in a 11-coordinate geometry to elevenmore » Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.09 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.86–3.49 Å. In the ninth Sm site, Sm is bonded in a distorted q6 geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.93–3.04 Å. In the tenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.87–3.55 Å. There are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–3.11 Å. In the second Pd site, Pd is bonded to five Sm and two equivalent Pd atoms to form distorted PdSm5Pd2 trigonal bipyramids that share corners with two equivalent PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd2 trigonal bipyramids, and a faceface with one PdSm5Pd6 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–60°. Both Pd–Pd bond lengths are 3.00 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are two shorter (2.87 Å) and two longer (3.00 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to six Sm and two equivalent Pd atoms to form distorted PdSm6Pd2 octahedra that share corners with two equivalent PdSm6Pd2 octahedra, corners with four PdSm5Pd2 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, and faces with two equivalent PdSm5Pd7 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. Both Pd–Pd bond lengths are 3.04 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms. In the sixth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.85 Å. In the seventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are two shorter (2.96 Å) and two longer (3.21 Å) Pd–Pd bond lengths. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–2.97 Å. In the ninth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Pd atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Pd–Pd bond lengths. In the tenth Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two equivalent PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with four PdSm5Pd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. Both Pd–Pd bond lengths are 3.17 Å. In the eleventh Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two equivalent PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with five PdSm5Pd6 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. Both Pd–Pd bond lengths are 2.96 Å. In the twelfth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, an edgeedge with one PdSm6Pd2 octahedra, faces with three equivalent PdSm5Pd7 cuboctahedra, and a faceface with one PdSm6Pd2 octahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–3.01 Å. In the thirteenth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are one shorter (2.89 Å) and one longer (2.97 Å) Pd–Pd bond lengths. In the fourteenth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. In the fifteenth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and two equivalent Pd atoms. In the sixteenth Pd site, Pd is bonded in a distorted square co-planar geometry to four Sm atoms.« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-662804

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

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

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Sm10Pd21; Pd-Sm

OSTI Identifier:

1281443

DOI:

https://doi.org/10.17188/1281443