U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrYSi2O7 by Materials Project
Abstract
PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.83 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179961
- 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; PrYSi2O7; O-Pr-Si-Y
- OSTI Identifier:
- 1652978
- DOI:
- https://doi.org/10.17188/1652978
Citation Formats
The Materials Project. Materials Data on PrYSi2O7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1652978.
The Materials Project. Materials Data on PrYSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1652978
The Materials Project. 2019.
"Materials Data on PrYSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1652978. https://www.osti.gov/servlets/purl/1652978. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1652978,
title = {Materials Data on PrYSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.83 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Y3+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom.},
doi = {10.17188/1652978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}