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The Crystal Structure of MnF 3 Revisited
Author(s) -
Bandemehr Jascha,
Stoll Christiane,
Heymann Gunter,
Ivlev Sergei I.,
Karttunen Antti J.,
Conrad Matthias,
Huppertz Hubert,
Kraus Florian
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000025
Subject(s) - monoclinic crystal system , crystal structure , crystallography , crystal (programming language) , group (periodic table) , chemistry , spectral line , type (biology) , materials science , physics , computer science , organic chemistry , astronomy , programming language , ecology , biology
We correct the crystal structure of MnF 3 , of which the space group was reported as monoclinic C 2/ c (no. 15) with a = 8.9202, b = 5.0472, c = 13.4748 Å, β = 92.64°, V = 606.02 ų, Z = 12, mS 48, 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 I 2/ 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, mS 16, 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.