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Ba2 P Cl

PubChem CID
139047822
Structure
Ba2 P Cl_small.png
Ba2 P Cl__Crystal_Structure.png
Molecular Formula
Synonyms
Ba2 P Cl
Molecular Weight
341.08 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ba2 P Cl.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, MMFF94s unsupported atom valence, mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Hadenfeldt, C.. Untersuchung der Systeme Ba3 P2 - Ba X2 mit X Cl, Br, J. Zeitschrift fuer Anorganische und Allgemeine Chemie 1977;436:113-121.
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
R -3 m :H
Hall space group symbol
-R 3 2""
Space group number
166
a
4.631 Å
b
4.631 Å
c
22.71 Å
α
90 °
β
90 °
γ
120 °
Z
3
Z'
0.0833333333333333
Component
2 x [Ba+2] (Barium ion)
Component
1 x [Cl-] (Chloride ion)
Component
1 x [P-3] (Phosphide)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

barium(2+);phosphorus(3-);chloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2Ba.ClH.P/h;;1H;/q2*+2;;-3/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RRSUQJNOGPZMPI-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

[P-3].[Cl-].[Ba+2].[Ba+2]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

Ba2ClP
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.08 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
341.753109 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
341.753109 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
4
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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