U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2Si2O7 by Materials Project
Abstract
Pr2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.92 Å. In the second 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 2.35–2.68 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.99 Å. In the fourth 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 2.43–2.69 Å. There are four 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 1.62–1.66 Å. In the third Si4+ site, Si4+more »
- Publication Date:
- Other Number(s):
- mp-3160
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Pr-Si; Pr2Si2O7; crystal structure
- OSTI Identifier:
- 1205778
- DOI:
- https://doi.org/10.17188/1205778
Citation Formats
Materials Data on Pr2Si2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205778.
Materials Data on Pr2Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1205778
2020.
"Materials Data on Pr2Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1205778. https://www.osti.gov/servlets/purl/1205778. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1205778,
title = {Materials Data on Pr2Si2O7 by Materials Project},
abstractNote = {Pr2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.92 Å. In the second 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 2.35–2.68 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.99 Å. In the fourth 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 2.43–2.69 Å. There are four 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 1.62–1.66 Å. In the third 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 1.61–1.69 Å. In the fourth 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 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.},
doi = {10.17188/1205778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}