[Wien] AFM calculation for NiO

[herta.silvia.effenberger at univie.ac.at]

Dear Ye Zhu,

here is some information about the crystal structure of NiO and a 
reference:

Magnetic ordering in polycrystalline Nix Zn1-x O solid solutions
Rodic, D.;Spasojevic, V.;Kusigerski, V.;Tellgren, R.;Rundlof, H.
Physica Status Solidi, Sectio B: Basic Research, (2000), 218, 527-
536
NiO:
a = 2.9549(5) A, c = 7.2320(4) A, V = 54.69 A³, Z = 3 ( 295 K)
Space Group R -3 m H (number 166)
Reduced Cell    2.953 2.953 2.953 60.036 60.036 60.036 
Matrix:
0.333 -0.330 -0.330 / -0.660 -0.330 -0.330 / 0.333 0.667 -0.330
Atomic coordinates
 Ni   3 a  x = 0, y = 0, z = 0
 O   3 b   x = 0, y = 0, z = 0.5

Kind regards
Herta Effenberger


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Prof. Dr. Herta Effenberger
Institut für Mineralogie und Kristallographie
Universität Wien
Althanstraße 14, A-1090 Wien, Vienna, Austria
Phone: (+43) - 1 - 4277 / 53241
Fax:   (+43) - 1 - 4277 / 9532 
e-mail: herta.silvia.effenberger at univie.ac.at

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