The Crystal Structure of MnF3 Revisited

We correct the crystal structure of MnF 3, of which the space group was reported as monoclinic C2/c (no. 15) with a = 8.9202, b = 5.0472, c = 13.4748 Å, β = 92.64°, V = 606.02 Å³, 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 MnF 3 were synthesized by a high-pressure/high-temperature method, where MnF 4 was used as a starting material. As determined on a single crystal, MnF 3 crystallizes in the monoclinic space group I2/a (no. 15) with a = 5.4964(11), b = 5.0084(10), c = 7.2411(14) Å, β = 93.00(3)°, V = 199.06(7) Å 3, Z = 4, mS16, T = 183(2) K. The crystal structure of MnF 3 is related by a direct group-subgroup transition to the VF 3 structure-type. We performed quantum chemical calculations on the crystal structure to allow the assignment of bands of the obtained vibrational spectra.

Keywords

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

DOI

10.1002/zaac.202000025

Citation

Bandemehr, J, Stoll, C, Heymann, G, Ivlev, S I, Karttunen, A J, Conrad, M, Huppertz, H & Kraus, F 2020, ' The Crystal Structure of MnF3 Revisited ', Zeitschrift fur Anorganische und Allgemeine Chemie, vol. 646, no. 13, pp. 882-888 . https://doi.org/10.1002/zaac.202000025

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https://urn.fi/URN:NBN:fi:aalto-202006013451

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[article-cris] Kemian tekniikan korkeakoulu / CHEM

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The Crystal Structure of MnF3 Revisited

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