Table 1 Positions of atoms in Ni2Mo3O8 as determined from single crystal X-ray diffraction

From: Diffusive excitonic bands from frustrated triangular sublattice in a singlet-ground-state system

 

x

y

z

U

Occ

Ni(1)

1/3

2/3

0.94918(9)

0.00527(16)

0.9797(97)

Ni(2)

1/3

2/3

0.51172(9)

0.00426(15)

0.993(99)

Mo

0.14617(2)

0.85383(2)

0.24966(3)

0.00342(9)

0.985(98)

O(1)

0

0

0.3920(4)

0.0051(7)

1

O(2)

0.3333

0.6667

0.1466(5)

0.0051(7)

1

O(3)

0.4883(3)

0.5117(3)

0.3671(3)

0.0053(4)

1

O(4)

0.1692(3)

0.8308(3)

0.6334(4)

0.0055(4)

1

  1. Single crystal X-ray diffraction refinement on Ni2Mo3O8. Over 15,000 Bragg peaks are collected and refined with a space group P63mc. The positions and occupation fractions are refined, yielding no magnetic/nonmagnetic disorder. The fitting results an R1 = 1.03%.
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