Materials Data on Yb36Sn23 by Materials Project

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

DOI:https://doi.org/10.17188/1744118· OSTI ID:1744118

Yb36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are a spread of Yb–Sn bond distances ranging from 3.35–3.47 Å. In the second Yb site, Yb is bonded to four Sn atoms to form YbSn4 tetrahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are two shorter (3.21 Å) and two longer (3.23 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded to four Sn atoms to form distorted edge-sharing YbSn4 tetrahedra. There are two shorter (3.12 Å) and two longer (3.19 Å) Yb–Sn bond lengths. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.14–3.38 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.15 Å) and two longer (3.31 Å) Yb–Sn bond lengths. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.22–3.83 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.58 Å. In the eighth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.57 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.12 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.

• 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: 1744118
• Report Number(s): mp-1202057
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sn-Yb
Yb36Sn23
crystal structure