Deformation electron density of lithium nitrate trihydrate, LiNO 3.3H 2O, at 120 and 295K
1984 (English)In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. C40, 341-342 p.Article in journal (Refereed) Published
Mr=123.00, orthorhombic, Cmcm, Z=4; at 120K, a=6.713 (7), b=12.669 (4), c=5.968 (5) Aring, V=507.7 (7) Aring 3; at 295K, a=6.8018 (4), b=12.7132 (9), c=5.9990 (4), V=518.75 (6) Aring 3; m.p.=303.1K, Dx=1.575 g cm -3 (295K), f(000)=256; X-ray data (Mo Kalpha, lambda=0.71069 Aring) have been collected at 120K; final wR( F2) values 0.064 from conventional spherical-atom refinement and 0.033 from deformation refinement. The deformation electron density of LiNO 3.3H 2O has been studied at 120K (new data) and 295K in order to compare static and dynamic deformation maps derived at two temperatures. A combination of X-ray and neutron data has been used both for the X- N and the multipolar expansion maps. The N-O bond peaks are elongated perpendicular to the molecular plane. The water molecules show well developed deformation features and the hydrogen-bond density is consistent with what is usually observed for medium-strong hydrogen bonds.
Place, publisher, year, edition, pages
1984. Vol. C40, 341-342 p.
Experimental/ bonds (chemical), crystal atomic structure of inorganic compounds, hydrogen bonds, lithium compounds, neutron diffraction examination of materials/ H-bond density, crystal structure, X-N maps, orthorhombic system, lattice constants, X-ray diffraction, neutron diffraction, deformation electron density, LiNO 3.3H 2O, multipolar expansion maps, water molecules/ A6150L Crystal binding A6160 Crystal structure of specific inorganic compounds
IdentifiersURN: urn:nbn:se:uu:diva-228754ISI: 2262084OAI: oai:DiVA.org:uu-228754DiVA: diva2:734798