TY - JOUR
T1 - Crystal structure refinements of legrandite, adamite, and paradamite
T2 - The complex structure and characteristic hydrogen bonding network of legrandite
AU - Jinnouchi, Satoshi
AU - Yoshiasa, Akira
AU - Sugiyama, Kazumasa
AU - Shimura, Reiko
AU - Arima, Hiroshi
AU - Momma, Koichi
AU - Miyawaki, Ritsurou
PY - 2016
Y1 - 2016
N2 - Crystal structures of legrandite [Zn2AsO4(OH)·H2O; a = 12.8014(11), b = 7.9390(3), c = 10.2262(5) Å, β = 104.490(2)° space group P21/c; Z = 8], adamite [Zn2AsO4(OH); a = 8.3428(11), b = 8.5664(10), c = 6.0769(8) Å space group Pnnm; Z = 4], and paradamite [Zn2AsO4(OH); a = 5.8438(5), b = 6.7226(6), c = 5.6566(4) Å, a = 104.348(3), β = 92.320(3), γ = 76.683(3)° space group P1; Z = 2] were investigated by single-crystal X-ray diffraction and were refined to the R1 values of 0.0212, 0.0282, and 0.0270 using 2800, 588, and 1128 unique reflections with Fo >4s(Fo), respectively. The chemical formula of legrandite is similar to that of adamite and paradamite, except for the presence of water molecules. In the structure of legrandite, the hydrogen atoms are distributed among the two hydroxyl and the two water molecule positions. On the basis of bond valence calculations, the hydrogen bonding in legrandite can be classified into three types: (1) one acceptor with linear normal hydrogen bonding (Type-A), (2) two acceptors with linear hydrogen bonding and one excess weak hydrogen bonding (Type-B), and (3) several acceptors with one linear hydrogen bondings and several weak hydrogen bondings by weak electrostatic interactions (Type-C). The variety of hydrogen bonding interactions provides structural stability to legrandite. The Zn3-O1 bond shows a remarkable distance of 2.341(2) Å, which is ascribed to the three-dimensional periodicity of the complex mineral structure. The local structures of adamite and paradamite violate a fundamental crystallographic law with respect to the cation coordination number and unit cell volume. The crystal structures of legrandite and paradamite are characterized by proton transfer tunnels running along the crystal axes.
AB - Crystal structures of legrandite [Zn2AsO4(OH)·H2O; a = 12.8014(11), b = 7.9390(3), c = 10.2262(5) Å, β = 104.490(2)° space group P21/c; Z = 8], adamite [Zn2AsO4(OH); a = 8.3428(11), b = 8.5664(10), c = 6.0769(8) Å space group Pnnm; Z = 4], and paradamite [Zn2AsO4(OH); a = 5.8438(5), b = 6.7226(6), c = 5.6566(4) Å, a = 104.348(3), β = 92.320(3), γ = 76.683(3)° space group P1; Z = 2] were investigated by single-crystal X-ray diffraction and were refined to the R1 values of 0.0212, 0.0282, and 0.0270 using 2800, 588, and 1128 unique reflections with Fo >4s(Fo), respectively. The chemical formula of legrandite is similar to that of adamite and paradamite, except for the presence of water molecules. In the structure of legrandite, the hydrogen atoms are distributed among the two hydroxyl and the two water molecule positions. On the basis of bond valence calculations, the hydrogen bonding in legrandite can be classified into three types: (1) one acceptor with linear normal hydrogen bonding (Type-A), (2) two acceptors with linear hydrogen bonding and one excess weak hydrogen bonding (Type-B), and (3) several acceptors with one linear hydrogen bondings and several weak hydrogen bondings by weak electrostatic interactions (Type-C). The variety of hydrogen bonding interactions provides structural stability to legrandite. The Zn3-O1 bond shows a remarkable distance of 2.341(2) Å, which is ascribed to the three-dimensional periodicity of the complex mineral structure. The local structures of adamite and paradamite violate a fundamental crystallographic law with respect to the cation coordination number and unit cell volume. The crystal structures of legrandite and paradamite are characterized by proton transfer tunnels running along the crystal axes.
KW - Adamite
KW - Crystal structure
KW - Hydrogen bonding
KW - Legrandite
KW - Paradamite
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U2 - 10.2465/jmps.141216
DO - 10.2465/jmps.141216
M3 - Article
AN - SCOPUS:84962488234
VL - 111
SP - 35
EP - 43
JO - Journal of Mineralogical and Petrological Sciences
JF - Journal of Mineralogical and Petrological Sciences
SN - 1345-6296
IS - 1
ER -