Materials Data on BaP2(HO)4 by Materials Project

doi:10.17188/1280136

Title: Materials Data on BaP2(HO)4 by Materials Project

Dataset
Other Related Research

Abstract

Ba(H2PO2)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ba(H2PO2)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. P1+ is bonded in a distorted tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P1+ atom.

Publication Date:: Sat Jul 18 04:00:00 UTC 2020

Other Number(s):: mp-642646

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-H-O-P; BaP2(HO)4; crystal structure

OSTI Identifier:: 1280136

DOI:: https://doi.org/10.17188/1280136

Citation Formats


                    Materials Data on BaP2(HO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280136.

Copy to clipboard


                    Materials Data on BaP2(HO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280136

Copy to clipboard


                    2020.  
"Materials Data on BaP2(HO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280136.  https://www.osti.gov/servlets/purl/1280136. Pub date:Sat Jul 18 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1280136,

  title        = {Materials Data on BaP2(HO)4 by Materials Project},

  
  abstractNote = {Ba(H2PO2)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ba(H2PO2)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. P1+ is bonded in a distorted tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P1+ atom.},

  doi          = {10.17188/1280136},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 04:00:00 UTC 2020},

  month        = {Sat Jul 18 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1280136

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on BaP2(HO)2 by Materials Project

Dataset

BaP2(HO)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two BaP2(HO)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. P1+ is bonded in a distorted single-bond geometry to one H and one O2- atom. The P–H bond length is 1.44 Å. The P–O bond length is 1.66 Å. H is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a 1-coordinate geometry to fourmore » equivalent Ba2+ and one P1+ atom.« less
Materials Data on BaP2(HO2)4 by Materials Project

Dataset

Ba(H2PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+more »« less
Materials Data on BaP2(HO2)4 by Materials Project

Dataset

Ba(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. There are fivemore »« less
Materials Data on BaP2(XeF5)4 by Materials Project

Dataset

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded inmore »« less
Materials Data on BaP2 by Materials Project

Dataset

BaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In themore »« less

Similar Records