Materials Data on Ba2YCl7 by Materials Project
Ba2YCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent YCl6 pentagonal pyramids and edges with two equivalent YCl6 pentagonal pyramids. There are a spread of Ba–Cl bond distances ranging from 2.93–3.23 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 pentagonal pyramids that share corners with two equivalent BaCl7 pentagonal bipyramids and edges with two equivalent BaCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.66–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped 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:
- 1298606
- Report Number(s):
- mp-769009
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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