Materials Data on Ba3(YI6)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298469· OSTI ID:1298469

Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04 Å. Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share edges with four equivalent BaI12 cuboctahedra, an edgeedge with one YI7 pentagonal bipyramid, and faces with two equivalent BaI12 cuboctahedra. There are a spread of Y–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing IBa2Y2 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ 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: 1298469
• Report Number(s): mp-768611
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-I-Y
Ba3(YI6)2
crystal structure