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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1179961
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}