U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn7(MoO4)6 by Materials Project
Abstract
Zn7(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.91 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207547
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Zn7(MoO4)6; Mo-O-Zn
- OSTI Identifier:
- 1717164
- DOI:
- https://doi.org/10.17188/1717164
Citation Formats
The Materials Project. Materials Data on Zn7(MoO4)6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1717164.
The Materials Project. Materials Data on Zn7(MoO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1717164
The Materials Project. 2019.
"Materials Data on Zn7(MoO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1717164. https://www.osti.gov/servlets/purl/1717164. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717164,
title = {Materials Data on Zn7(MoO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn7(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.91 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.33 Å. In the fourth Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.19 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom.},
doi = {10.17188/1717164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}