Materials Data on Ba2YI7 by Materials Project
Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1298417
- Report Number(s):
- mp-768426
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on BaYI5 by Materials Project
Materials Data on BaYI5 by Materials Project