The Crystal Structure of Copper(II) Fluoride

Billy, Claudine; Haendler, Helmut M.

doi:10.1021/ja01562a011

Cited by 79 publications

(23 citation statements)

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“…The difference between CuF2 and the undistorted rutile type may lie in the possibility of achieving a 2+2+2 coordination (with three different Cu-F bond lengths), or in a nonplanar coordination of Cu around F. Both these arrangements definitely are not allowable by the symmetry of the undistorted rutile type. In the crystal structure of CuF2 as reported by Billy & Haendler (1957), there is no indication of these additional distortions. However, the structure has not been determined with sufficient accuracy to exclude them.…”

Section: Mg(1)mentioning

confidence: 82%

“…Occasionally, the opinion is voiced that the lowering of the symmetry of a Cu compound, as compared with the analogous Mg compound (or other compounds with firstrow transition elements), is due to the distortion of the Cu coordination by the Jahn-Teller effect. For example, monoclinic CuFz crystallizes in a distorted futile type (Billy & Haendler, 1957), while the difluorides of Mg, Mn, Fe, Co, Ni, and Zn (Baur, 1958) represent the undistorted tetragonal rutile type. According to Creighton (1971), this is a most convincing example of a distortion caused by the Jahn-Teller effect, because in the tetragonal rutile compounds there is 'an almost perfect regular octahedral arrangement', while in CuF2 the coordination is tetragonal with four short and two long bonds.…”

Section: Crystal Symmetry Of Cu Saltsmentioning

confidence: 99%

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Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Baur¹,

Rolin²

1972

Acta Crystallogr Sect B

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The salt MgSO4.5H20 crystallizes in space group P1, Z= 2, a= 6.314 (5), b= 10.505 (18), c= 6.030 (6)/~,, ~= 81°7 (12)', fl= 109°49 (12)', y= 105°5 (3)'. The crystal structure was refined using three-dimensional X-ray data (precession camera, Mo K~ radiation) to R=0.057 for 1366 observed structure factors. The Mg coordination octahedra and sulfate tetrahedra form chains of composition Mg(OH2)4SO4 extending parallel to [110]. The chains are connected to each other by hydrogen bonds, donated by the water oxygen atoms in the chain and by the fifth water molecule, which is not coordinated to an Mg atom. The salt should be formulated as [Mg(OH2)4SO4].H20. The hydrogen atom positions were determined from difference syntheses and were confirmed by a calculation of the positions of least electrostatic energy. The hydrogen atom positions in MACRO4.5H20 were calculated on the basis of geometrical arguments. MgSO4.5H20 is isostructural with CuSO4.5HzO, this being one of the few cases where a Cu salt and a Mg salt crystallize in the same structure type and in the same space group. The lengths of the hydrogen bonds in all three pentahydrates conform well with the extended electrostatic valence rule, which predicts that hydrogen bonds formed by water molecules bonded to a Cu ion in the square-planar coordination should be shorter than those donated by water molecules bonded to Mg ions. The comparison of the sulfate pentahydrates and of the difluorides of Mg and Cu suggests that the Jahn-Teller effect is not a sufficient condition for explaining the low lattice symmetries of Cu salts as compared with analogous Mg salts.

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Section: Mg(1)mentioning

confidence: 82%

Section: Crystal Symmetry Of Cu Saltsmentioning

confidence: 99%

Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Baur¹,

Rolin²

1972

Acta Crystallogr Sect B

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“…The crystal structure of CuF 2 was described by Billy and Haendler (1956) as a monoclinic (P2i/n) derivative of the tetragonal rutile-type structure. The single crystals used for this work were of very poor quality and the refinement of the crystal structure was imprecise.…”

Section: Introductionmentioning

confidence: 99%

Rietveld Refinement of the Crystal Structure of CuF₂

Burns

Hawthorne

1991

Powder Diffr.

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The crystal structure of monoclinic CuF 2 has been refined by the Rietveld method from X-ray powder diffraction data. The structure is monoclinic, space group P2i/n, a = 3.2973(2), b = 4.5624(3), c = 4.6157(3) A, j8 = 83.293(3)°, V = 68.96(2) A 3 , with Cu +2 at (0,0,0) and F 1 at (-0.04176(68), 0.29410(35), 0.29410 (35)). Final R B = 0.97%, R P = 1.99%, R w = 2.32%, R WP (expected) = 1.46%. The structure has a rutile-type arrangement, but with a monoclinic distortion that produces a highly distorted octahedral coordination around the Cu 2+ ion with equatorial and apical Cu-F distances of 1.92 and 2.32 A respectively. IntroductionThe crystal structure of CuF 2 was described by Billy and Haendler (1956) as a monoclinic (P2i/n) derivative of the tetragonal rutile-type structure. The single crystals used for this work were of very poor quality and the refinement of the crystal structure was imprecise.We are currently interested in Jahn-Teller driven phase transitions, and as part of a study of the MgF 2 -CuF 2 system, we have refined the structure of CuF 2 to provide precise data for the end-member structures.

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“…Among this series of compounds CrF 2 , CuF 2 are structurally different belonging to distorted monoclinic space group rather than tetragonal structure adopted by the rest. 5 The ordered magnetic structures are also complicated 6 compared to MnF 2 , FeF 2 , CoF 2 , NiF 2 , for which a nearly collinear A-type antiferromagnetic (A-AFM) structure is formed below the magnetic ordering temperatures 7 . Leaving aside CrF 2 , CuF 2 and considering the high spin state of M cations, as expected for…”

Section: 4mentioning

confidence: 99%

First-principles study of magnetoelastic effect in the difluoride compoundsMF2(M=Mn, Fe, Co, Ni)

2012

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Employing first-principle density functional theory (DFT) based calculations, we study the electronic structure and magnetoelastic effect in difluoride compounds MF2 (M = Mn, Fe, Co, Ni). The magnetoelastic effect driven cell parameter changes across the series are found to exhibit nonmonotonic behavior, in agreement with the recent experimental reports. Our study reveals that this originates from the nonmonotonicity in the exchangestriction of the bond stretching phonon mode associated with the short M-F bond. Our study also uncover the role of M-F covalency in driving the nonmonotonic behavior of M-M exchange interaction across the series.

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The Crystal Structure of Copper(II) Fluoride

Cited by 79 publications

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Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Rietveld Refinement of the Crystal Structure of CuF₂

First-principles study of magnetoelastic effect in the difluoride compoundsMF2(M=Mn, Fe, Co, Ni)

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The Crystal Structure of Copper(II) Fluoride

Cited by 79 publications

References 0 publications

Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate

Rietveld Refinement of the Crystal Structure of CuF2

First-principles study of magnetoelastic effect in the difluoride compoundsMF2(M=Mn, Fe, Co, Ni)

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Rietveld Refinement of the Crystal Structure of CuF₂