Orientational ordering of three SiO4 tetrahedra in α″L-Ca1.5Sr0.5SiO4 that satisfies bond-valence requirements and avoids O-O repulsion

Hironori Itoh; Fumito Nishi; Takahiro Kuribayashi; Yasuhiro Kudoh

doi:10.2465/jmps.071115

Orientational ordering of three SiO₄ tetrahedra in α″_L-Ca_1.5Sr_0.5SiO₄ that satisfies bond-valence requirements and avoids O-O repulsion

Hironori Itoh, Fumito Nishi, Takahiro Kuribayashi, Yasuhiro Kudoh

SCI - Earth Science

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

9 Citations (Scopus)

Abstract

The crystal structure of α″_L-Ca_1.55(4)Sr_0.45(4)SiO₄ was analyzed by single-crystal X-ray diffraction. Refinement with isotropic temperature factors yielded R = 5.4%. The occupancies of the M(11), M(12), M(13), M(21), M(22), and M(23) sites by Sr are 0.40(3), 0.37(3), 0.42(3), 0.11(3), 0.04(2), and 0, respectively. The structure contains SiO4 tetrahedra in three different orientations. The orientational ordering of the Si(n)O₄ (n = 1-3) tetrahedra accommodates the M(1n)-O (n = 1-3) bond-valence unbalances caused by the ionic radii mismatch and also avoids increasing the O-O electric repulsions between adjacent Si(n)O₄ tetrahedra.

Original language	English
Pages (from-to)	234-240
Number of pages	7
Journal	Journal of Mineralogical and Petrological Sciences
Volume	104
Issue number	4
DOIs	https://doi.org/10.2465/jmps.071115
Publication status	Published - 2009 Aug

Keywords

α″-CaSrSiO
Bond-valence
Ionic radii mismatch
O-O repulsion
Orientational ordering

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10.2465/jmps.071115

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title = "Orientational ordering of three SiO4 tetrahedra in α″L-Ca1.5Sr0.5SiO4 that satisfies bond-valence requirements and avoids O-O repulsion",

abstract = "The crystal structure of α″L-Ca1.55(4)Sr0.45(4)SiO4 was analyzed by single-crystal X-ray diffraction. Refinement with isotropic temperature factors yielded R = 5.4%. The occupancies of the M(11), M(12), M(13), M(21), M(22), and M(23) sites by Sr are 0.40(3), 0.37(3), 0.42(3), 0.11(3), 0.04(2), and 0, respectively. The structure contains SiO4 tetrahedra in three different orientations. The orientational ordering of the Si(n)O4 (n = 1-3) tetrahedra accommodates the M(1n)-O (n = 1-3) bond-valence unbalances caused by the ionic radii mismatch and also avoids increasing the O-O electric repulsions between adjacent Si(n)O4 tetrahedra.",

keywords = "α″-CaSrSiO, Bond-valence, Ionic radii mismatch, O-O repulsion, Orientational ordering",

author = "Hironori Itoh and Fumito Nishi and Takahiro Kuribayashi and Yasuhiro Kudoh",

year = "2009",

month = aug,

doi = "10.2465/jmps.071115",

language = "English",

volume = "104",

pages = "234--240",

journal = "Journal of Mineralogical and Petrological Sciences",

issn = "1345-6296",

publisher = "Tohoku University",

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TY - JOUR

T1 - Orientational ordering of three SiO4 tetrahedra in α″L-Ca1.5Sr0.5SiO4 that satisfies bond-valence requirements and avoids O-O repulsion

AU - Itoh, Hironori

AU - Nishi, Fumito

AU - Kuribayashi, Takahiro

AU - Kudoh, Yasuhiro

PY - 2009/8

Y1 - 2009/8

N2 - The crystal structure of α″L-Ca1.55(4)Sr0.45(4)SiO4 was analyzed by single-crystal X-ray diffraction. Refinement with isotropic temperature factors yielded R = 5.4%. The occupancies of the M(11), M(12), M(13), M(21), M(22), and M(23) sites by Sr are 0.40(3), 0.37(3), 0.42(3), 0.11(3), 0.04(2), and 0, respectively. The structure contains SiO4 tetrahedra in three different orientations. The orientational ordering of the Si(n)O4 (n = 1-3) tetrahedra accommodates the M(1n)-O (n = 1-3) bond-valence unbalances caused by the ionic radii mismatch and also avoids increasing the O-O electric repulsions between adjacent Si(n)O4 tetrahedra.

AB - The crystal structure of α″L-Ca1.55(4)Sr0.45(4)SiO4 was analyzed by single-crystal X-ray diffraction. Refinement with isotropic temperature factors yielded R = 5.4%. The occupancies of the M(11), M(12), M(13), M(21), M(22), and M(23) sites by Sr are 0.40(3), 0.37(3), 0.42(3), 0.11(3), 0.04(2), and 0, respectively. The structure contains SiO4 tetrahedra in three different orientations. The orientational ordering of the Si(n)O4 (n = 1-3) tetrahedra accommodates the M(1n)-O (n = 1-3) bond-valence unbalances caused by the ionic radii mismatch and also avoids increasing the O-O electric repulsions between adjacent Si(n)O4 tetrahedra.

KW - α″-CaSrSiO

KW - Bond-valence

KW - Ionic radii mismatch

KW - O-O repulsion

KW - Orientational ordering

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U2 - 10.2465/jmps.071115

DO - 10.2465/jmps.071115

M3 - Article

AN - SCOPUS:70349184049

SN - 1345-6296

VL - 104

SP - 234

EP - 240

JO - Journal of Mineralogical and Petrological Sciences

JF - Journal of Mineralogical and Petrological Sciences

IS - 4

ER -

Orientational ordering of three SiO₄ tetrahedra in α″_L-Ca_1.5Sr_0.5SiO₄ that satisfies bond-valence requirements and avoids O-O repulsion

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Keywords

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