Materials Data on Ag2Mo(I2O7)2 by Materials Project
MoAg2(O7I2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.37 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.70 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
- 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:
- 1748774
- Report Number(s):
- mp-1203404
- Country of Publication:
- United States
- Language:
- English
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