Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices

Smith Pellizzeri, Tiffany M.; Sanjeewa, Liurukara D.; Pellizzeri, Steven; McMillen, Colin D.; Garlea, V. Ovidiu; Ye, Feng; Sefat, Athena S.; Kolis, Joseph W.

doi:10.1039/C9DT03389K

Title: Single crystal neutron and magnetic measurements of Rb₂Mn₃(VO₄)₂CO₃ and K₂Co₃(VO₄)₂CO₃ with mixed honeycomb and triangular magnetic lattices

Abstract

Two new alkali vanadate carbonates with divalent transition metals have been synthesized as large single crystals via a high-temperature (600 °C) hydrothermal technique. Compound I, Rb₂Mn₃(VO₄)₂CO₃, crystallizes in the trigonal crystal system in the space group P[3 with combining macron]1c, and compound II, K₂Co₃(VO₄)₂CO₃, crystallizes in the hexagonal space group P6₃/m. Both structures contain honeycomb layers and triangular lattices made from edge-sharing MO₆ octahedra and MO₅ trigonal bipyramids, respectively. The honeycomb and triangular layers are connected along the c-axis through tetrahedral [VO₄] groups. The MO₅ units are connected with each other by carbonate groups in the ab-plane by forming a triangular magnetic lattice. The difference in space groups between I and II was also investigated with Density Functional Theory (DFT) calculations. Single crystal magnetic characterization of I indicates three magnetic transitions at 77 K, 2.3 K, and 1.5 K. The corresponding magnetic structures for each magnetic transition of I were determined using single crystal neutron diffraction. At 77 K the compound orders in the MnO₆-honeycomb layer in a Néel-type antiferromagnetic orientation while the MnO₅ triangular lattice ordered below 2.3 K in a colinear ‘up–up–down’ fashion, followed by a planar ‘Y’ type magnetic structure. K₂Co₃(VO₄)₂CO₃ (II) exhibits a canted antiferromagnetic orderingmore »« less

Authors:

^[1]; Sanjeewa, Liurukara D. ^[2]; Pellizzeri, Steven ^[1];

^[3]; Garlea, V. Ovidiu ^[2]; Ye, Feng ^[2]; Sefat, Athena S. ^[2];

^[3]

Clemson Univ., SC (United States); Eastern Illinois Univ., Charleston, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Clemson Univ., SC (United States)

Publication Date:: 2020-02-03

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1606707

Grant/Contract Number:: AC05-00OR22725; NSF-DMR-1808371; NSF-OIA-1655740

Resource Type:: Accepted Manuscript

Journal Name:: Dalton Transactions

Additional Journal Information:: Journal Volume: 49; Journal Issue: 14; Journal ID: ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Smith Pellizzeri, Tiffany M., Sanjeewa, Liurukara D., Pellizzeri, Steven, McMillen, Colin D., Garlea, V. Ovidiu, Ye, Feng, Sefat, Athena S., and Kolis, Joseph W. Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices.  United States: N. p., 2020. 
Web.  doi:10.1039/C9DT03389K.

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                    Smith Pellizzeri, Tiffany M., Sanjeewa, Liurukara D., Pellizzeri, Steven, McMillen, Colin D., Garlea, V. Ovidiu, Ye, Feng, Sefat, Athena S., & Kolis, Joseph W. Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices.  United States.  https://doi.org/10.1039/C9DT03389K

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                    Smith Pellizzeri, Tiffany M., Sanjeewa, Liurukara D., Pellizzeri, Steven, McMillen, Colin D., Garlea, V. Ovidiu, Ye, Feng, Sefat, Athena S., and Kolis, Joseph W. Mon .  
"Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices".  United States.  https://doi.org/10.1039/C9DT03389K.  https://www.osti.gov/servlets/purl/1606707.

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@article{osti_1606707,

  title        = {Single crystal neutron and magnetic measurements of Rb2Mn3(VO4)2CO3 and K2Co3(VO4)2CO3 with mixed honeycomb and triangular magnetic lattices},

  author       = {Smith Pellizzeri, Tiffany M. and Sanjeewa, Liurukara D. and Pellizzeri, Steven and McMillen, Colin D. and Garlea, V. Ovidiu and Ye, Feng and Sefat, Athena S. and Kolis, Joseph W.},

  abstractNote = {Two new alkali vanadate carbonates with divalent transition metals have been synthesized as large single crystals via a high-temperature (600 °C) hydrothermal technique. Compound I, Rb2Mn3(VO4)2CO3, crystallizes in the trigonal crystal system in the space group P[3 with combining macron]1c, and compound II, K2Co3(VO4)2CO3, crystallizes in the hexagonal space group P63/m. Both structures contain honeycomb layers and triangular lattices made from edge-sharing MO6 octahedra and MO5 trigonal bipyramids, respectively. The honeycomb and triangular layers are connected along the c-axis through tetrahedral [VO4] groups. The MO5 units are connected with each other by carbonate groups in the ab-plane by forming a triangular magnetic lattice. The difference in space groups between I and II was also investigated with Density Functional Theory (DFT) calculations. Single crystal magnetic characterization of I indicates three magnetic transitions at 77 K, 2.3 K, and 1.5 K. The corresponding magnetic structures for each magnetic transition of I were determined using single crystal neutron diffraction. At 77 K the compound orders in the MnO6-honeycomb layer in a Néel-type antiferromagnetic orientation while the MnO5 triangular lattice ordered below 2.3 K in a colinear ‘up–up–down’ fashion, followed by a planar ‘Y’ type magnetic structure. K2Co3(VO4)2CO3 (II) exhibits a canted antiferromagnetic ordering below TN = 8 K. Here, the Curie–Weiss fit (200–350 K) gives a Curie–Weiss temperature of –42 K suggesting a dominant antiferromagnetic coupling in the Co2+ magnetic sublattices.},

  doi          = {10.1039/C9DT03389K},

  journal      = {Dalton Transactions},

  number       = 14,

  volume       = 49,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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Honeycomb-like S = 5/2 Spin–Lattices in Manganese(II) Vanadates journal, August 2016

Materials Discovery by Flux Crystal Growth: Quaternary and Higher Order Oxides journal, January 2012

Structural and magnetic characterization of the one-dimensional S = 5 / 2 antiferromagnetic chain system SrMn ( V O 4 ) ( OH ) journal, June 2016

Precision and efficiency in solid-state pseudopotential calculations journal, December 2018

Two halide-containing cesium manganese vanadates: synthesis, characterization, and magnetic properties journal, January 2018

The First Vanadate–Carbonate, K 2 Mn 3 (VO 4 ) 2 (CO 3 ): Crystal Structure and Physical Properties journal, January 2013

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

The Versatile Chemistry and Noncentrosymmetric Crystal Structures of Salt-Inclusion Vanadate Hybrids journal, May 2008

Precision and efficiency in solid-state pseudopotential calculations text, January 2018

The magnetic order of a manganese vanadate system with two-dimensional striped triangular lattice text, January 2018

Title: Single crystal neutron and magnetic measurements of Rb₂Mn₃(VO₄)₂CO₃ and K₂Co₃(VO₄)₂CO₃ with mixed honeycomb and triangular magnetic lattices

Magnetic properties of the triangular lattice magnets $A_{4} B^{'} B_{2} O_{12}$ ( $A = Ba$ , Sr, La; $B^{'} = Co$ , Ni, Mn; $B = W$ , Re)
journal, May 2017

Syntheses and Characterization of a Family of Vanadate Compounds Ba ₃ M(V ₂ O ₇ ) ₂ (M = Co, Mn, Mg, or Zn) with an Edge-Shared [M ₂ O ₁₀ ] Dimer Structure
journal, March 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

Strontium manganese vanadates from hydrothermal brines: Synthesis and structure of Sr2Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)
journal, November 2017

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
journal, March 2016

Hydrothermal Synthesis and Characterization of Novel Brackebuschite-Type Transition Metal Vanadates: Ba ₂ M(VO ₄ ) ₂ (OH), M = V ³⁺ , Mn ³⁺ , and Fe ³⁺ , with Interesting Jahn–Teller and Spin-Liquid Behavior
journal, July 2015

Frustrated magnetism in the S = 1 kagomé lattice BaNi3(OH)2(VO4)2
journal, January 2012

Magnetization Process and Collective Excitations in the $S = 1 / 2$ Triangular-Lattice Heisenberg Antiferromagnet ${Ba}_{3} {CoSb}_{2} O_{9}$
journal, June 2013

Three Unique Barium Manganese Vanadates from High-Temperature Hydrothermal Brines
journal, March 2017

A short history of SHELX
journal, December 2007

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI
journal, March 2018

Synthesis of polyoxovanadates via “chimie douce”
journal, December 1998

Polar Materials with Isolated V ⁴⁺ S = 1/2 Triangles: NaSr ₂ V ₃ O ₃ (Ge ₄ O ₁₃ )Cl and KSr ₂ V ₃ O ₃ (Ge ₄ O ₁₃ )Cl
journal, January 2017

Magnetically Driven Ferroelectric Order in ${Ni}_{3} V_{2} O_{8}$
journal, August 2005

BaMn ₉ [VO ₄ ] ₆ (OH) ₂ : A Unique Canted Antiferromagnet with a Chiral “Paddle-Wheel” Structural Feature
journal, November 2014

The Versatile Chemistry and Noncentrosymmetric Crystal Structures of Salt-Inclusion Vanadate Hybrids
journal, May 2008

Hydrothermal synthesis of single crystals of transition metal vanadates in the glaserite phase
journal, April 2016

Growth of oxygen deficiency-free YVO4 single crystal by top-seeded solution growth technique
journal, November 1993

Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations
journal, July 2011

Structural absorption by barbule microstructures of super black bird of paradise feathers
journal, January 2018

Magnetic phase diagram of the antiferromagnetic cobalt tellurate Co $_{3}$ TeO $_{6}$
journal, December 2011

Synthesis and characterization of new fluoride-containing manganese vanadates A2Mn2V2O7F2 (A=Rb, Cs) and Mn2VO4F
journal, September 2016

Crystal growth, structure, and properties of manganese orthovanadate Mn3(VO4)2
journal, January 2000

Magnetic structures of the low temperature phase of Mn ₃ (VO ₄ ) ₂ – towards understanding magnetic ordering between adjacent Kagomé layers
journal, January 2016

Hydrothermal synthesis as a route to mineralogically-inspired structures
journal, January 2016

The magnetic order of a manganese vanadate system with two-dimensional striped triangular lattice
journal, October 2018

Single-ion properties of the $S_{eff}$ = $\frac{1}{2}$ XY antiferromagnetic pyrochlores $Na A^{'} {Co}_{2} F_{7}$ ( $A^{'} = {Ca}^{2 +}, {Sr}^{2 +}$ )
journal, April 2017

Reproducibility in density functional theory calculations of solids
journal, March 2016

Synthesis and Structure of Ba5(V2O7)2Cl2
journal, October 2008

Honeycomb-like S = 5/2 Spin–Lattices in Manganese(II) Vanadates
journal, August 2016

Materials Discovery by Flux Crystal Growth: Quaternary and Higher Order Oxides
journal, January 2012

Structural and magnetic characterization of the one-dimensional $S = 5 / 2$ antiferromagnetic chain system $SrMn (V O_{4}) (OH)$
journal, June 2016

Precision and efficiency in solid-state pseudopotential calculations
journal, December 2018

Two halide-containing cesium manganese vanadates: synthesis, characterization, and magnetic properties
journal, January 2018

The First Vanadate–Carbonate, K ₂ Mn ₃ (VO ₄ ) ₂ (CO ₃ ): Crystal Structure and Physical Properties
journal, January 2013

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

The Versatile Chemistry and Noncentrosymmetric Crystal Structures of Salt-Inclusion Vanadate Hybrids
journal, May 2008

Precision and efficiency in solid-state pseudopotential calculations
text, January 2018

The magnetic order of a manganese vanadate system with two-dimensional striped triangular lattice
text, January 2018