Crystal Structures of α- And β-Nitrogen Trifluoride

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Standard

Crystal Structures of α- And β-Nitrogen Trifluoride. / Ivlev, Sergei I.; Conrad, Matthias; Hoelzel, Markus; Karttunen, Antti J.; Kraus, Florian.

julkaisussa: Inorganic Chemistry, Vuosikerta 58, Nro 9, 06.05.2019, s. 6422-6430.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Harvard

Ivlev, SI, Conrad, M, Hoelzel, M, Karttunen, AJ & Kraus, F 2019, 'Crystal Structures of α- And β-Nitrogen Trifluoride' Inorganic Chemistry, Vuosikerta. 58, Nro 9, Sivut 6422-6430. https://doi.org/10.1021/acs.inorgchem.9b00628

APA

Vancouver

Author

Ivlev, Sergei I. ; Conrad, Matthias ; Hoelzel, Markus ; Karttunen, Antti J. ; Kraus, Florian. / Crystal Structures of α- And β-Nitrogen Trifluoride. Julkaisussa: Inorganic Chemistry. 2019 ; Vuosikerta 58, Nro 9. Sivut 6422-6430.

Bibtex - Lataa

@article{ff2e8df9294a47cfafb58cc81b445850,
title = "Crystal Structures of α- And β-Nitrogen Trifluoride",
abstract = "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) {\AA}, b = 7.30913(14) {\AA}, c = 4.55189(8) {\AA}, V = 223.396(7) {\AA} 3 , and Z = 4 at T = 6 K. The intramolecular atom distances in α-NF 3 are 1.3639(16) and 1.3677(11) {\AA} for N-F, and 2.1216(16) and 2.120(2) {\AA} 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) {\AA}, c = 7.820(3) {\AA}, V = 1838.6(12) {\AA} 3 , and Z = 30 at T = 60 K. Its crystal structure is closely related to that of the Frank-Kasper sigma phase.",
author = "Ivlev, {Sergei I.} and Matthias Conrad and Markus Hoelzel and Karttunen, {Antti J.} and Florian Kraus",
year = "2019",
month = "5",
day = "6",
doi = "10.1021/acs.inorgchem.9b00628",
language = "English",
volume = "58",
pages = "6422--6430",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "9",

}

RIS - Lataa

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

VL - 58

SP - 6422

EP - 6430

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 9

ER -

ID: 33937493