TY - JOUR
T1 - Crystal Structures of α- And β-Nitrogen Trifluoride
AU - Ivlev, Sergei I.
AU - Conrad, Matthias
AU - Hoelzel, Markus
AU - Karttunen, Antti J.
AU - Kraus, Florian
PY - 2019/5/6
Y1 - 2019/5/6
N2 -
The crystal structures of α-NF
3
and β-NF
3
are reported for the first time. As shown by powder neutron diffraction, the lowerature α-NF
3
crystallizes in the orthorhombic space group Pnma (oP16) with lattice parameters a = 6.71457(13) Å, b = 7.30913(14) Å, c = 4.55189(8) Å, V = 223.396(7) Å
3
, and Z = 4 at T = 6 K. The intramolecular atom distances in α-NF
3
are 1.3639(16) and 1.3677(11) Å for N-F, and 2.1216(16) and 2.120(2) Å for F···F. The F-N-F bond angles are 101.92(7)° and 101.63(10)°. All data are in excellent agreement with quantum-chemical predictions and previously reported experimentally obtained gas-phase data. The higherature β-NF
3
is a plastic crystal, space group P4
2
/mnm (tP120), with the lattice parameters a = 15.334(6) Å, c = 7.820(3) Å, V = 1838.6(12) Å
3
, and Z = 30 at T = 60 K. Its crystal structure is closely related to that of the Frank-Kasper sigma phase.
AB -
The crystal structures of α-NF
3
and β-NF
3
are reported for the first time. As shown by powder neutron diffraction, the lowerature α-NF
3
crystallizes in the orthorhombic space group Pnma (oP16) with lattice parameters a = 6.71457(13) Å, b = 7.30913(14) Å, c = 4.55189(8) Å, V = 223.396(7) Å
3
, and Z = 4 at T = 6 K. The intramolecular atom distances in α-NF
3
are 1.3639(16) and 1.3677(11) Å for N-F, and 2.1216(16) and 2.120(2) Å for F···F. The F-N-F bond angles are 101.92(7)° and 101.63(10)°. All data are in excellent agreement with quantum-chemical predictions and previously reported experimentally obtained gas-phase data. The higherature β-NF
3
is a plastic crystal, space group P4
2
/mnm (tP120), with the lattice parameters a = 15.334(6) Å, c = 7.820(3) Å, V = 1838.6(12) Å
3
, and Z = 30 at T = 60 K. Its crystal structure is closely related to that of the Frank-Kasper sigma phase.
UR - http://www.scopus.com/inward/record.url?scp=85065396397&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.9b00628
DO - 10.1021/acs.inorgchem.9b00628
M3 - Article
AN - SCOPUS:85065396397
SN - 0020-1669
VL - 58
SP - 6422
EP - 6430
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 9
ER -