Materials Data on Zr(MoO4)2 by Materials Project
ZrMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.
- 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:
- 1285748
- Report Number(s):
- mp-704604
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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