Crystal and band structure of K2AlTi(PO4)3 with the langbeinite-type structure

Dan Zhao; Hao Zhang; Shu Ping Huang; Wei Long Zhang; Song Lin Yang; Wen Dan Cheng

doi:10.1016/j.jallcom.2008.10.124

Crystal and band structure of K₂AlTi(PO₄)₃ with the langbeinite-type structure

Dan Zhao, Hao Zhang, Shu Ping Huang, Wei Long Zhang, Song Lin Yang, Wen Dan Cheng

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

15 Scopus citations

Abstract

Solid-state reaction of K₂CO₃, Al₂O₃, TiO₂ and NH₄H₂PO₄ at 1000 °C leads to a new dipotassium aluminum titanium phosphate: K₂AlTi(PO₄)₃. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the cubic space group P2₁3 (No. 198) with cell parameters of a = 9.76410(10) Å and V = 930.886(17) Å³. It belongs to the langbeinite [K₂Mg₂(S O₄)₃] structure type and its structure features a three-dimensional anionic network of [AlTi(PO₄)₃]^2- interconnected by K⁺ cations. The elemental analysis, IR spectrum and UV-vis absorption spectrum have been investigated. Additionally, we also make the calculations of band structure and density of states with the density functional theory method for the title compound.

Original language	English (US)
Pages (from-to)	795-799
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	477
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2008.10.124
State	Published - May 27 2009
Externally published	Yes

Keywords

Crystal growth
Crystal structure and symmetry
Electronic band structure
X-ray diffraction

Publisher link

10.1016/j.jallcom.2008.10.124

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@article{0360b71509d840d2bacd897ef08a16c4,

title = "Crystal and band structure of K2AlTi(PO4)3 with the langbeinite-type structure",

abstract = "Solid-state reaction of K2CO3, Al2O3, TiO2 and NH4H2PO4 at 1000 °C leads to a new dipotassium aluminum titanium phosphate: K2AlTi(PO4)3. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the cubic space group P213 (No. 198) with cell parameters of a = 9.76410(10) {\AA} and V = 930.886(17) {\AA}3. It belongs to the langbeinite [K2Mg2(S O4)3] structure type and its structure features a three-dimensional anionic network of [AlTi(PO4)3]2- interconnected by K+ cations. The elemental analysis, IR spectrum and UV-vis absorption spectrum have been investigated. Additionally, we also make the calculations of band structure and density of states with the density functional theory method for the title compound.",

keywords = "Crystal growth, Crystal structure and symmetry, Electronic band structure, X-ray diffraction",

author = "Dan Zhao and Hao Zhang and Huang, {Shu Ping} and Zhang, {Wei Long} and Yang, {Song Lin} and Cheng, {Wen Dan}",

year = "2009",

month = may,

day = "27",

doi = "10.1016/j.jallcom.2008.10.124",

language = "English (US)",

volume = "477",

pages = "795--799",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier BV",

number = "1-2",

}

TY - JOUR

T1 - Crystal and band structure of K2AlTi(PO4)3 with the langbeinite-type structure

AU - Zhao, Dan

AU - Zhang, Hao

AU - Huang, Shu Ping

AU - Zhang, Wei Long

AU - Yang, Song Lin

AU - Cheng, Wen Dan

PY - 2009/5/27

Y1 - 2009/5/27

N2 - Solid-state reaction of K2CO3, Al2O3, TiO2 and NH4H2PO4 at 1000 °C leads to a new dipotassium aluminum titanium phosphate: K2AlTi(PO4)3. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the cubic space group P213 (No. 198) with cell parameters of a = 9.76410(10) Å and V = 930.886(17) Å3. It belongs to the langbeinite [K2Mg2(S O4)3] structure type and its structure features a three-dimensional anionic network of [AlTi(PO4)3]2- interconnected by K+ cations. The elemental analysis, IR spectrum and UV-vis absorption spectrum have been investigated. Additionally, we also make the calculations of band structure and density of states with the density functional theory method for the title compound.

AB - Solid-state reaction of K2CO3, Al2O3, TiO2 and NH4H2PO4 at 1000 °C leads to a new dipotassium aluminum titanium phosphate: K2AlTi(PO4)3. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the cubic space group P213 (No. 198) with cell parameters of a = 9.76410(10) Å and V = 930.886(17) Å3. It belongs to the langbeinite [K2Mg2(S O4)3] structure type and its structure features a three-dimensional anionic network of [AlTi(PO4)3]2- interconnected by K+ cations. The elemental analysis, IR spectrum and UV-vis absorption spectrum have been investigated. Additionally, we also make the calculations of band structure and density of states with the density functional theory method for the title compound.

KW - Crystal growth

KW - Crystal structure and symmetry

KW - Electronic band structure

KW - X-ray diffraction

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DO - 10.1016/j.jallcom.2008.10.124

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EP - 799

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

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