1992
DOI: 10.1021/ic00027a022
|View full text |Cite
|
Sign up to set email alerts
|

Bonding properties of calcium gallium arsenide, Ca14GaAs11: a compound containing discrete GaAs4 tetrahedra and a hypervalent As3 polyatomic unit

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

4
35
0

Year Published

2000
2000
2005
2005

Publication Types

Select...
4
3
1

Relationship

0
8

Authors

Journals

citations
Cited by 55 publications
(39 citation statements)
references
References 0 publications
4
35
0
Order By: Relevance
“…The Sb 3 linear geometry and long SbÀSb bonds (3.20 in Ca 14 AlSb 11 , 3.26 in Eu 14 MnSb 11 ) are consistent with this suggestion. Kauzlarich, Fong, and Gallup carried out pseudopotential planewave density functional theory (DFT) calculations [50] on the analogous Ca 14 GaAs 11 structure. [51] Their calculations were fully consistent with the existence of hypervalent As 3 7À units.…”
Section: Hypervalent Geometries: Linear Chainsmentioning
confidence: 99%
“…The Sb 3 linear geometry and long SbÀSb bonds (3.20 in Ca 14 AlSb 11 , 3.26 in Eu 14 MnSb 11 ) are consistent with this suggestion. Kauzlarich, Fong, and Gallup carried out pseudopotential planewave density functional theory (DFT) calculations [50] on the analogous Ca 14 GaAs 11 structure. [51] Their calculations were fully consistent with the existence of hypervalent As 3 7À units.…”
Section: Hypervalent Geometries: Linear Chainsmentioning
confidence: 99%
“…The 14-1-11 phases 8 typified by Ca 14 MnBi 11 , where Ca may be substituted by Sr or Ba and Bi can be substituted by Sb or As, 9 are a rather difficult case of a magnetic system with a complex crystal structure. The structure will be described in detail below, but with its four formula units (104 atoms) and nine inequivalent sites, and magnetic ordering at 15-70 K indicating exchange coupling of the order of 10 meV, this class presents a strenuous test for state of the art electronic structure methods.…”
Section: Pacsmentioning
confidence: 99%
“…For compounds such as Ae 14 GaPn 11 , formal valence arguments and accumulated experience indicate that the electronic structure can be rationalized in terms of a model where each alkaline earth atom cedes two electrons (14A 2+ ), three of these valence electrons are collected by each isolated Pn atom (4Pn 3− ), seven electrons can be transferred to the Pn 3 units leaving unoccupied the antibonding σ molecular state 14 , and the remaining elecrons go to the tetrahedron centered on the Ga atom which becomes GaPn 9− 4 . Although these formal charges are quite large and should not be taken literally, such valence counting has proven to provide a very good description of the electronic structure of Ca 14 GaAs 11 14 .…”
Section: Crystal Structure and Its Implicationsmentioning
confidence: 99%
“…These solids belong to a family of compounds, A 14 MPn 11 , with a crystal structure built from MPn 4 tetrahedra, Pn 3 linear units, isolated Pn atoms, and interstitial alkaline earth A atoms. For Ca 14 GaBi 11 [103] a bonding description based on a formal electron transfer of two electrons per alkaline earth atom (14A 2+ ), four isolated Pn 3 atoms, one Pn 3 7 linear unit, and one GaPn 4 9 tetrahedra is consistent with the semiconducting behavior of the system as well as with the details of the crystal structure. For the Mn phases an interesting problem arises.…”
Section: Zintl Phasesmentioning
confidence: 78%