TY - JOUR

T1 - Topological features of the alluaudite-type framework and its derivatives

T2 - Synthesis and crystal structure of namnni2(h2/3po4)3

AU - Aksenov, Sergey M.

AU - Yamnova, Natalia A.

AU - Kabanova, Natalia A.

AU - Volkov, Anatoly S.

AU - Gurbanova, Olga A.

AU - Deyneko, Dina V.

AU - Dimitrova, Olga V.

AU - Krivovichev, Sergey V.

N1 - Funding Information: This research was funded by the Russian Science Foundation, grant numbers 20-77-10065 (Topological and modular analysis; complexity calculations) and 19-77-10013 (Single-crystal X-ray analysis). Publisher Copyright: © 2021 by the authors. Licensee MDPI, Basel, Switzerland. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/3/1

Y1 - 2021/3/1

N2 - A new sodium manganese-nickel phosphate of alluaudite supergroup with the general formula NaMnNi2 (H2/3PO4)3 was synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the general pressure of 80 atm from the oxides mixture in the molar ratio MnCl2: 2NiCl2: 2Na3PO4: H3BO3: 10H2O. The crystal structure was studied by a single-crystal X-ray diffraction analysis: space group C2/c (No. 15), a = 16.8913(4), b = 5.6406(1), c = 8.3591(3) Å, β = 93.919(3), V = 794.57(4) Å3. The compound belongs to the alluaudite structure type based upon a mixed hetero-polyhedral framework formed by MX6-octahedra and TX4-tetrahedra. The characteristic feature of the title compound is the absence of cations or H2O molecules in channel II, while the negative charge of the framework is balanced by the partial protonation of PO4 tetrahedra. The presence of the transition metals at the A-type sites results in the changes of stoichiometry and the local topological features. Topological analysis of the hetero-polyhedral alluaudite-type frameworks and its derivatives (johillerite-, KCd4 (VO4)3-, and keyite-type) and quantitative characterization of their differences was performed by means of natural tilings.

AB - A new sodium manganese-nickel phosphate of alluaudite supergroup with the general formula NaMnNi2 (H2/3PO4)3 was synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the general pressure of 80 atm from the oxides mixture in the molar ratio MnCl2: 2NiCl2: 2Na3PO4: H3BO3: 10H2O. The crystal structure was studied by a single-crystal X-ray diffraction analysis: space group C2/c (No. 15), a = 16.8913(4), b = 5.6406(1), c = 8.3591(3) Å, β = 93.919(3), V = 794.57(4) Å3. The compound belongs to the alluaudite structure type based upon a mixed hetero-polyhedral framework formed by MX6-octahedra and TX4-tetrahedra. The characteristic feature of the title compound is the absence of cations or H2O molecules in channel II, while the negative charge of the framework is balanced by the partial protonation of PO4 tetrahedra. The presence of the transition metals at the A-type sites results in the changes of stoichiometry and the local topological features. Topological analysis of the hetero-polyhedral alluaudite-type frameworks and its derivatives (johillerite-, KCd4 (VO4)3-, and keyite-type) and quantitative characterization of their differences was performed by means of natural tilings.

KW - Alluaudite supergroup

KW - Crystal chemistry

KW - Crystal structure

KW - Hetero-polyhedral frameworks

KW - Phosphates

KW - Stoichiometry

KW - Topology

KW - Transition metals

KW - stoichiometry

KW - crystal chemistry

KW - hetero-polyhedral frameworks

KW - topology

KW - transition metals

KW - alluaudite supergroup

KW - phosphates

KW - crystal structure

UR - http://www.scopus.com/inward/record.url?scp=85102279323&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/a89d70cd-2338-3fb5-a7d3-1cd46675bd01/

U2 - 10.3390/cryst11030237

DO - 10.3390/cryst11030237

M3 - Article

AN - SCOPUS:85102279323

VL - 11

SP - 1

EP - 13

JO - Liquid Crystals Today

JF - Liquid Crystals Today

SN - 1358-314X

IS - 3

M1 - 237

ER -