Structural study on rhombohedral nonstoichiometric solid solution, SryU1-yO2+x-use of an electrostatic method for atom parameter and stability calculations

Takeo Fujino; Nobuaki Sato; Toshiyuki Yamashita; Hiroaki Tagawa

doi:10.1016/0167-2738(91)90087-R

Structural study on rhombohedral nonstoichiometric solid solution, Sr_yU_1-yO_2+x-use of an electrostatic method for atom parameter and stability calculations

Takeo Fujino, Nobuaki Sato, Toshiyuki Yamashita, Hiroaki Tagawa

Division of Process and System Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

The region of existence of rhombohedral nonstoichiometric solid solution, Sr_ymU_1-yO₂₊x a=7.7413 A ̊,α=59.31°), was studied in relation with y and x values. Space group was determined as R-m by X-ray diffractometry. Seven variable atom parameters of three 2c and two 6h oxygen atoms were obtained both by the R-factor minimization and electrostatic Madelung constant maximization methods. The maximized Madelung constant showed peaks near the observed rhombohedral angle, which suggests the applicability of this method for stability calculation of ionic nonstoichiometric compounds.

Original language	English
Pages (from-to)	201-210
Number of pages	10
Journal	Solid State Ionics
Volume	49
Issue number	C
DOIs	https://doi.org/10.1016/0167-2738(91)90087-R
Publication status	Published - 1991 Jan 1

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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title = "Structural study on rhombohedral nonstoichiometric solid solution, SryU1-yO2+x-use of an electrostatic method for atom parameter and stability calculations",

abstract = "The region of existence of rhombohedral nonstoichiometric solid solution, SrymU1-yO2+x a=7.7413 A ̊,α=59.31°), was studied in relation with y and x values. Space group was determined as R-m by X-ray diffractometry. Seven variable atom parameters of three 2c and two 6h oxygen atoms were obtained both by the R-factor minimization and electrostatic Madelung constant maximization methods. The maximized Madelung constant showed peaks near the observed rhombohedral angle, which suggests the applicability of this method for stability calculation of ionic nonstoichiometric compounds.",

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AU - Fujino, Takeo

AU - Sato, Nobuaki

AU - Yamashita, Toshiyuki

AU - Tagawa, Hiroaki

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AB - The region of existence of rhombohedral nonstoichiometric solid solution, SrymU1-yO2+x a=7.7413 A ̊,α=59.31°), was studied in relation with y and x values. Space group was determined as R-m by X-ray diffractometry. Seven variable atom parameters of three 2c and two 6h oxygen atoms were obtained both by the R-factor minimization and electrostatic Madelung constant maximization methods. The maximized Madelung constant showed peaks near the observed rhombohedral angle, which suggests the applicability of this method for stability calculation of ionic nonstoichiometric compounds.

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