Materials Data on Pr6IrCl11 by Materials Project
Pr6IrCl11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Ir and seven Cl atoms. The Pr–Ir bond length is 3.05 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.24 Å. In the second Pr site, Pr is bonded to one Ir and six Cl atoms to form corner-sharing PrIrCl6 pentagonal bipyramids. The Pr–Ir bond length is 2.61 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.06 Å. Ir is bonded to six Pr atoms to form IrPr6 octahedra that share corners with eight equivalent ClPr4 trigonal pyramids, edges with four equivalent ClPr4 trigonal pyramids, and faces with two equivalent ClPr6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to six Pr atoms to form ClPr6 octahedra that share corners with four equivalent ClPr4 trigonal pyramids, faces with two equivalent IrPr6 octahedra, and faces with four equivalent ClPr4 trigonal pyramids. In the second Cl site, Cl is bonded to four Pr atoms to form ClPr4 trigonal pyramids that share a cornercorner with one ClPr6 octahedra, corners with two equivalent IrPr6 octahedra, corners with three equivalent ClPr4 trigonal pyramids, an edgeedge with one IrPr6 octahedra, edges with two equivalent ClPr4 trigonal pyramids, and a faceface with one ClPr6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.
- 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:
- 1314838
- Report Number(s):
- mp-975605
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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