Materials Data on PrTl(SO5)2 by Materials Project
PrTl(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.99 Å. Tl is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1758546
- Report Number(s):
- mp-1179913
- Country of Publication:
- United States
- Language:
- English
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