Materials Data on Y11(In3Si2)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696131· OSTI ID:1696131

Y11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing YIn4Si3 pentagonal bipyramids. There are two shorter (3.38 Å) and two longer (3.43 Å) Y–In bond lengths. There are a spread of Y–Si bond distances ranging from 3.07–3.22 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) Y–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Y–Si bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.31 Å) and two longer (3.46 Å) Y–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Y–Si bond lengths. In the fourth Y site, Y is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.44 Å) Y–In bond lengths. The Y–Si bond length is 3.51 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Y and four In atoms. Both In–In bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y 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: 1696131
• Report Number(s): mp-1202129
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Si-Y
Y11(In3Si2)2
crystal structure