Materials Data on Zr2(SO6)3 by Materials Project
Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. 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 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to 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:
- 1725378
- Report Number(s):
- mp-1204554
- Country of Publication:
- United States
- Language:
- English
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