Materials Data on NaGdCl4 by Materials Project
NaGdCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.30 Å. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.62–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of corner and edge-sharing ClNa2Gd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Gd2 trigonal pyramids.
- 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:
- 1202283
- Report Number(s):
- mp-28156
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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