The Crystal Structure of MnF3 Revisited

Jascha Bandemehr, Christiane Stoll, Gunter Heymann, Sergei I. Ivlev, Antti J. Karttunen, Matthias Conrad, Hubert Huppertz, Florian Kraus*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

We correct the crystal structure of MnF3, of which the space group was reported as monoclinic C2/c (no. 15) with a = 8.9202, b = 5.0472, c = 13.4748 angstrom, beta = 92.64 degrees, V = 606.02 angstrom(3), Z = 12, mS48, T not given, likely 298 K. In the structure model proposed here, we use a unit cell of one third of the former volume. The ruby red crystals of MnF3 were synthesized by a high-pressure/high-temperature method, where MnF4 was used as a starting material. As determined on a single crystal, MnF3 crystallizes in the monoclinic space group I2/a (no. 15) with a = 5.4964(11), b = 5.0084(10), c = 7.2411(14) angstrom, beta = 93.00(3)degrees, V = 199.06(7) angstrom(3), Z = 4, mS16, T = 183(2) K. The crystal structure of MnF3 is related by a direct group-subgroup transition to the VF3 structure-type. We performed quantum chemical calculations on the crystal structure to allow the assignment of bands of the obtained vibrational spectra.

Original languageEnglish
Number of pages8
JournalZeitschrift fur Anorganische und Allgemeine Chemie
DOIs
Publication statusPublished - 22 Apr 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • Fluorides
  • Manganese
  • Structure elucidation
  • Redetermination
  • Quantum chemical calculations
  • CHARGE-DISTRIBUTION
  • FREQUENCIES
  • ROUTE

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