U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSr3Pd2(OF)4 by Materials Project
Abstract
BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.90 Å. All Ba–F bond lengths are 2.66 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.72 Å. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.73 Å. All Sr–F bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–F bond lengths are 2.55 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.08 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-likemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227694
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaSr3Pd2(OF)4; Ba-F-O-Pd-Sr
- OSTI Identifier:
- 1672592
- DOI:
- https://doi.org/10.17188/1672592
Citation Formats
The Materials Project. Materials Data on BaSr3Pd2(OF)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672592.
The Materials Project. Materials Data on BaSr3Pd2(OF)4 by Materials Project. United States. doi:https://doi.org/10.17188/1672592
The Materials Project. 2020.
"Materials Data on BaSr3Pd2(OF)4 by Materials Project". United States. doi:https://doi.org/10.17188/1672592. https://www.osti.gov/servlets/purl/1672592. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672592,
title = {Materials Data on BaSr3Pd2(OF)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.90 Å. All Ba–F bond lengths are 2.66 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.72 Å. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.73 Å. All Sr–F bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–F bond lengths are 2.55 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.08 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Pd2+ atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent OBa2Sr2Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OBa2Sr2Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OBa2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Pd2+ atoms to form distorted OSr4Pd2 octahedra that share corners with two equivalent OSr4Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OSr4Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OSr4Pd2 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form FBa2Sr2 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FBa2Sr2 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FBa2Sr2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–68°.},
doi = {10.17188/1672592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}