TY - JOUR
T1 - The Crystal Structure of MnF3 Revisited
AU - Bandemehr, Jascha
AU - Stoll, Christiane
AU - Heymann, Gunter
AU - Ivlev, Sergei I.
AU - Karttunen, Antti J.
AU - Conrad, Matthias
AU - Huppertz, Hubert
AU - Kraus, Florian
PY - 2020/7/15
Y1 - 2020/7/15
N2 - 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 ų, 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.
AB - 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 ų, 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.
KW - Fluorides
KW - Manganese
KW - Structure elucidation
KW - Redetermination
KW - Quantum chemical calculations
KW - CHARGE-DISTRIBUTION
KW - FREQUENCIES
KW - ROUTE
UR - http://www.scopus.com/inward/record.url?scp=85084055583&partnerID=8YFLogxK
U2 - 10.1002/zaac.202000025
DO - 10.1002/zaac.202000025
M3 - Article
SN - 0044-2313
VL - 646
SP - 882
EP - 888
JO - Zeitschrift fur Anorganische und Allgemeine Chemie
JF - Zeitschrift fur Anorganische und Allgemeine Chemie
IS - 13
ER -