Materials Data on Zr(MoO4)2 by Materials Project
Abstract
ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mo–O bond distances ranging from 1.72–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-636731
- 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; Zr(MoO4)2; Mo-O-Zr
- OSTI Identifier:
- 1279600
- DOI:
- https://doi.org/10.17188/1279600
Citation Formats
The Materials Project. Materials Data on Zr(MoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279600.
The Materials Project. Materials Data on Zr(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1279600
The Materials Project. 2020.
"Materials Data on Zr(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1279600. https://www.osti.gov/servlets/purl/1279600. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279600,
title = {Materials Data on Zr(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mo–O bond distances ranging from 1.72–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.},
doi = {10.17188/1279600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}