Materials Data on Ba3YI9 by Materials Project
Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third 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 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one 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:
- 1300942
- Report Number(s):
- mp-771922
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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