U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2(MoO4)3 by Materials Project
Abstract
Pr2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.55 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. All Mo–O bond lengthsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210008
- 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; Pr2(MoO4)3; Mo-O-Pr
- OSTI Identifier:
- 1740259
- DOI:
- https://doi.org/10.17188/1740259
Citation Formats
The Materials Project. Materials Data on Pr2(MoO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740259.
The Materials Project. Materials Data on Pr2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740259
The Materials Project. 2020.
"Materials Data on Pr2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740259. https://www.osti.gov/servlets/purl/1740259. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740259,
title = {Materials Data on Pr2(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.55 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.},
doi = {10.17188/1740259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}