DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr3GaO6 by Materials Project

Abstract

Pr3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, corners with four equivalent PrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with three equivalent PrO7 hexagonal pyramids, edges with two equivalent PrO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with two equivalent PrO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent PrO7 hexagonal pyramids, edges with six equivalent PrO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one PrO7 hexagonal pyramid, corners with six equivalent PrO7 pentagonal bipyramids, an edgeedge with one PrO7 hexagonal pyramid, and edgesmore » with two equivalent PrO7 pentagonal bipyramids. There is one shorter (1.87 Å) and three longer (1.90 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with six equivalent OPr3Ga trigonal pyramids, edges with three equivalent OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Pr3+ and one Ga3+ atom to form distorted OPr3Ga trigonal pyramids that share corners with six equivalent OPr4 tetrahedra, corners with two equivalent OPr3Ga trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-753821
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; Pr3GaO6; Ga-O-Pr
OSTI Identifier:
1289152
DOI:
https://doi.org/10.17188/1289152

Citation Formats

The Materials Project. Materials Data on Pr3GaO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1289152.
The Materials Project. Materials Data on Pr3GaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1289152
The Materials Project. 2017. "Materials Data on Pr3GaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1289152. https://www.osti.gov/servlets/purl/1289152. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1289152,
title = {Materials Data on Pr3GaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, corners with four equivalent PrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with three equivalent PrO7 hexagonal pyramids, edges with two equivalent PrO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with two equivalent PrO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent PrO7 hexagonal pyramids, edges with six equivalent PrO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one PrO7 hexagonal pyramid, corners with six equivalent PrO7 pentagonal bipyramids, an edgeedge with one PrO7 hexagonal pyramid, and edges with two equivalent PrO7 pentagonal bipyramids. There is one shorter (1.87 Å) and three longer (1.90 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with six equivalent OPr3Ga trigonal pyramids, edges with three equivalent OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Pr3+ and one Ga3+ atom to form distorted OPr3Ga trigonal pyramids that share corners with six equivalent OPr4 tetrahedra, corners with two equivalent OPr3Ga trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom.},
doi = {10.17188/1289152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}