Dear Prof. Marks,
Please correct me if I am wrong. After BVS we are getting two
numbers at the two lat column. Both are the oxidation state number,
however, the second one is rescaled as PBE gives 1% larger lattice
parameter. Hence, I would choose the 2nd number as oxidation states. In
this regard I have obtained the followings;
AlSnSe2
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sn BVS 1.44 1.57
Atom 2 equiv 1 Se BVS 1.59 1.72
Atom 3 equiv 1 Al BVS 1.75 1.88 (approximate oxidation state of Al is +2
here)
Al2Se3
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Al BVS 2.64 2.82 (approximate oxidation state of Al is +3
here)
Atom 2 equiv 1 Al BVS 2.61 2.79
Atom 3 equiv 1 Se BVS 1.69 1.80
Atom 4 equiv 1 Se BVS 1.76 1.88
Atom 5 equiv 1 Se BVS 1.81 1.93
SnSe2
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sn BVS 3.87 4.17 (approximate oxidation state of Sn is +4
here)
Atom 2 equiv 1 Se BVS 1.94 2.09
Li3Ni2SbO6
BVSs are calculated for current lattice parameters
Atom 1 equiv 1 Sb BVS 4.77 5.03 (approximate oxidation state of Sb is +5
here)
Atom 2 equiv 1 Ni BVS 2.27 2.41
Atom 3 equiv 1 Li BVS 0.87 0.92
Atom 4 equiv 1 Li BVS 0.87 0.93
Atom 5 equiv 1 O BVS 1.98 2.10
Atom 6 equiv 1 O BVS 1.99 2.10
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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