Solid-State NMR and Computational Insights into the Crystal Structure of Silicocarnotite-Based Bioceramic Materials Synthesized Mechanochemically | Sciact - CRIS-система Института катализа

Solid-State NMR and Computational Insights into the Crystal Structure of Silicocarnotite-Based Bioceramic Materials Synthesized Mechanochemically Научная публикация

Журнал

Solid State Nuclear Magnetic Resonance
ISSN: 0926-2040 , E-ISSN: 1527-3326

Вых. Данные

Год: 2017, Том: 84, Страницы: 151-157 Страниц : 7 DOI: 10.1016/j.ssnmr.2017.02.005

Ключевые слова

Mechanochemical synthesis, Silicocarnotite, Silicon-substituted apatite, Solid-state NMR

Авторы

Andreev A.S. ^1,2 , Bulina N.V. ³ , Chaikina M.V. ³ , Prosanov I.Yu. ³ , Terskikh V.V. ⁴ , Lapina O.B. ^1,2

Организации

1	Boreskov Institute of Catalysis SB RAS, pr. Lavrentieva 5, 630090 Novosibirsk, Russian Federation
2	Novosibirsk State University, Pirogova st. 2, 630090 Novosibirsk, Russian Federation
3	Institute of Solid State Chemistry and Mechanochemistry SB RAS, Kutateladze st. 18, 630128 Novosibirsk, Russian Federation
4	Department of Chemistry, University of Ottawa, Ottawa, ON, Canada K1N 6N5

Информация о финансировании (1)

Федеральное агентство научных организаций России

0303-2016-0002

In this work, we report the results of a detailed structural study of a promising bioceramic material silicocarnotite Ca5(PO4)2SiO4 (SC) synthesized from mechanochemically treated nanosized silicon-substituted hydroxyapatite by annealing at 1000 °C. This novel synthetic approach represents an attractive and efficient route towards large-scale manufacturing of the silicocarnotite-based bioceramics. A combination of solid-state nuclear magnetic resonance (NMR), powder X-ray crystallography and density function theory (DFT) calculations has been implemented to characterize the phase composition of the prepared composite materials and to gain into the crystal structure of silicocarnotite. The phase composition analysis based on the multinuclear solid-state NMR has been found in agreement with X-ray powder diffraction indicating the minority phases of CaO (5–6 wt%) and residual silicon-apatite (7–8 wt%), while the rest of the material being a fairly crystalline silicocarnotite phase (86–88 wt%). A combination of computational (CASTEP) and experimental methods was used to address the anionic site disorder in the silicocarnotite crystal structure. Distorted [OPO3] pyramids have appeared as an important structural motif in the SC crystal structure. The ratio between regular [PO4] and distorted [OPO3] tetrahedra is found between 2:1 and 3:1 based on XRD experiments and CASTEP calculations. The natural abundance 43Ca magic angle spinning NMR spectra of silicocarnotite are reported for the first time.

Andreev A.S. , Bulina N.V. , Chaikina M.V. , Prosanov I.Y. , Terskikh V.V. , Lapina O.B.
Solid-State NMR and Computational Insights into the Crystal Structure of Silicocarnotite-Based Bioceramic Materials Synthesized Mechanochemically
Solid State Nuclear Magnetic Resonance. 2017. V.84. P.151-157. DOI: 10.1016/j.ssnmr.2017.02.005 WOS Scopus РИНЦ CAPlus PMID OpenAlex

Поступила в редакцию:	25 окт. 2016 г.
Принята к публикации:	14 февр. 2017 г.
Опубликована online:	22 февр. 2017 г.
Опубликована в печати:	1 июл. 2017 г.

Web of science:	WOS:000410462800020
Scopus:	2-s2.0-85014113565
РИНЦ:	31024761
Chemical Abstracts:	2017:367820
PMID (PubMed):	28258809
OpenAlex:	W2591521604

БД	Цитирований
Web of science	6
Scopus	9
РИНЦ	6
OpenAlex	10