Yesterday I made this query on Chemistry Stack Exchange, and a user has felt that perhaps here I will get a quicker answer.

The structure of rhenium(VI) oxide, $\ce{ReO3}$, is similar to that of perovskite. Each rhenium atom is surrounded by six oxygen atoms (octahedral environment):

enter image description here

Experimentally, the density of states diagram is found to be:

enter image description here

The diagram of molecular orbitals would have the following form. But, I don't know how many electrons I should place. Since the oxidation state of rhenium is 6+, its electronic configuration is [Xe] 4f14 5d1 and, consequently, the metal atom would contribute one electron. But, I don't know how many are contributed by the oxygen (I think it would be 12, but I'm not sure). Can you help me with this?

The idea is that once the molecular orbital diagram is drawn, it predicts the shape of the density of states by means of the type of orbital interaction (sigma, pi, delta):

enter image description here

The theory on which the problem is based is shown in this slide, in case I have not explained it well.

  • 1
    $\begingroup$ Is that an experimental DOS or by theory? I don't know much about experimental DOS, but I am surprised to see it as a PDOS. $\endgroup$ Jun 20 at 0:52
  • 2
    $\begingroup$ Is this question still of interest to you? You got a clarification question in a comment, within a day of posting this question here, but it appears you wouldn't have seen it since you haven't visited any site in the SE network in the last 8 days. When you come back, please do let us know whether or not your problem is solved or if you've learned anything new or made any progress! $\endgroup$ Jun 28 at 0:12
  • $\begingroup$ @NikeDattani I'm sorry, but I've been very busy during the last fortnight. Unfortunately, I haven't made any progress. $\endgroup$ Jul 6 at 13:20
  • $\begingroup$ @TristanMaxson This diagram has been obtained from the following web site: materialsproject.org/materials/mp-190 $\endgroup$ Jul 6 at 13:20
  • 1
    $\begingroup$ This is not experimental DOS $\endgroup$ Jul 6 at 19:04

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.