Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project
Abstract
Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214448
- 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; Ba8Sc3(Pt2O9)2; Ba-O-Pt-Sc
- OSTI Identifier:
- 1651767
- DOI:
- https://doi.org/10.17188/1651767
Citation Formats
The Materials Project. Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651767.
The Materials Project. Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651767
The Materials Project. 2020.
"Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651767. https://www.osti.gov/servlets/purl/1651767. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651767,
title = {Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},
doi = {10.17188/1651767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}