A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

J. Li; J. Yu; K. Wang; G. Zhu; R. Xu

doi:10.1021/ic010292k

A simulation study on the topotactic transformations from aluminophosphate AlPO₄-21 to AlPO₄-25

J. Li^*, J. Yu, K. Wang, G. Zhu, R. Xu

^*Corresponding author for this work

Jilin University

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

16 Citations (Scopus)

Abstract

Aluminophosphate AlPO₄-21 (AWO), formulated |(CH₃)₂NH₂|[Al₃P₃O ₁₂(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO₄-21 crystallizes in the monoclinic space group P2₁/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å³, and Z = 4. XRD analysis shows that AlPO₄-21 transforms to AlPO₄-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO₄-21. The simulation study suggests that AlPO₄-21 is energetically favored to transform to AlPO₄-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

Original language	English
Pages (from-to)	5812-5817
Number of pages	6
Journal	Inorganic Chemistry
Volume	40
Issue number	23
DOIs	https://doi.org/10.1021/ic010292k
Publication status	Published - 5 Nov 2001
Externally published	Yes

Access to Document

10.1021/ic010292k

Cite this

@article{a4e261b2b883458caf4bdc6214e4a9b0,

title = "A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25",

abstract = "Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) {\AA}, b = 17.428(5) {\AA}, c = 9.159(2) {\AA}, β = 109.60(2)°, V = 1306.3(5) {\AA}3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.",

author = "J. Li and J. Yu and K. Wang and G. Zhu and R. Xu",

year = "2001",

month = nov,

day = "5",

doi = "10.1021/ic010292k",

language = "English",

volume = "40",

pages = "5812--5817",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "23",

}

TY - JOUR

T1 - A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

AU - Li, J.

AU - Yu, J.

AU - Wang, K.

AU - Zhu, G.

AU - Xu, R.

PY - 2001/11/5

Y1 - 2001/11/5

N2 - Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

AB - Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

UR - http://www.scopus.com/inward/record.url?scp=0035813288&partnerID=8YFLogxK

U2 - 10.1021/ic010292k

DO - 10.1021/ic010292k

M3 - Article

C2 - 11681890

AN - SCOPUS:0035813288

SN - 0020-1669

VL - 40

SP - 5812

EP - 5817

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 23

ER -

A simulation study on the topotactic transformations from aluminophosphate AlPO₄-21 to AlPO₄-25

Abstract

Access to Document

Other files and links

Fingerprint

Cite this