Materials Data on Ba3(ClO)2 by Materials Project

doi:10.17188/1288776

Title: Materials Data on Ba3(ClO)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.57 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.40 Å) and one longer (3.45 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry tomore » five Ba2+ atoms.« less

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-752693

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-Cl-O; Ba3(ClO)2; crystal structure

OSTI Identifier:: 1288776

DOI:: https://doi.org/10.17188/1288776

Citation Formats


                    Materials Data on Ba3(ClO)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1288776.

Copy to clipboard


                    Materials Data on Ba3(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288776

Copy to clipboard


                    2017.  
"Materials Data on Ba3(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288776.  https://www.osti.gov/servlets/purl/1288776. Pub date:Fri Jul 21 00:00:00 EDT 2017

Copy to clipboard


                    
@article{osti_1288776,

  title        = {Materials Data on Ba3(ClO)2 by Materials Project},

  
  abstractNote = {Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.57 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.40 Å) and one longer (3.45 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ba2+ atoms.},

  doi          = {10.17188/1288776},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1288776

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba3(ClO)2 by Materials Project

Dataset

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24more »« less
Materials Data on Ba3(ClO)2 by Materials Project

Dataset

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.59 Å) and two longer (2.61 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Ba–Clmore »« less
Materials Data on Ba3(ClO)2 by Materials Project

Dataset

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.69 Å. There are a spread of Ba–Clmore »« less
Materials Data on Ba3(ClO)2 by Materials Project

Dataset

Ba3(OCl)2 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 to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging frommore »« less
Materials Data on Ba3(YI6)2 by Materials Project

Dataset

Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04more »« less

Similar Records