TY - JOUR
T1 - Hydrogen bonding system in euchroite, Cu2(AsO4)(OH)(H2O)3: low-temperature crystal-structure refinement and solid-state density functional theory modeling
AU - Krivovichev, S.V.
AU - Zolotarev, A.A.
AU - Pekov, I.V.
PY - 2016/6/23
Y1 - 2016/6/23
N2 - © 2016 Springer-Verlag WienHydrogen bonding in euchroite has been studied by means of low-temperature single-crystal X-ray diffraction (XRD) and solid-state density functional theory (DFT) calculations. The mineral is orthorhombic, P212121, a = 10.0350(8), b = 10.4794(8), c = 6.1075(5) Å, V = 642.27(9) Å3, and Z = 4. The structure has been refined to R1 = 0.036 for 2436 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were performed with the CRYSTAL14 software package. The basic features of the crystal structure of euchroite are the same as described by previous authors. There are two symmetrically-independent Cu sites octahedrally coordinated by O atoms. The CuO6 octahedra are strongly distorted containing four short (1.927–2.012 Å) and two long (2.360–2.797 Å) bonds each, in agreement with the expected Jahn-Teller distortion of an octahedrally-coordinated Cu2+ cation. There is one symmetrically-independent As site that is tetrahedrally coordinated by four O atoms to form an arsenate oxyanion, A
AB - © 2016 Springer-Verlag WienHydrogen bonding in euchroite has been studied by means of low-temperature single-crystal X-ray diffraction (XRD) and solid-state density functional theory (DFT) calculations. The mineral is orthorhombic, P212121, a = 10.0350(8), b = 10.4794(8), c = 6.1075(5) Å, V = 642.27(9) Å3, and Z = 4. The structure has been refined to R1 = 0.036 for 2436 unique observed reflections with |Fo| ≥ 4σF. DFT calculations were performed with the CRYSTAL14 software package. The basic features of the crystal structure of euchroite are the same as described by previous authors. There are two symmetrically-independent Cu sites octahedrally coordinated by O atoms. The CuO6 octahedra are strongly distorted containing four short (1.927–2.012 Å) and two long (2.360–2.797 Å) bonds each, in agreement with the expected Jahn-Teller distortion of an octahedrally-coordinated Cu2+ cation. There is one symmetrically-independent As site that is tetrahedrally coordinated by four O atoms to form an arsenate oxyanion, A
U2 - 10.1007/s00710-016-0450-6
DO - 10.1007/s00710-016-0450-6
M3 - Article
VL - 110
SP - 877
EP - 883
JO - Mineralogy and Petrology
JF - Mineralogy and Petrology
SN - 0930-0708
ER -