U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Sb4P2O17 by Materials Project
Abstract
Ba2Sb4O9(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554481
- 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; Ba2Sb4P2O17; Ba-O-P-Sb
- OSTI Identifier:
- 1267918
- DOI:
- https://doi.org/10.17188/1267918
Citation Formats
The Materials Project. Materials Data on Ba2Sb4P2O17 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267918.
The Materials Project. Materials Data on Ba2Sb4P2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1267918
The Materials Project. 2020.
"Materials Data on Ba2Sb4P2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1267918. https://www.osti.gov/servlets/purl/1267918. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1267918,
title = {Materials Data on Ba2Sb4P2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sb4O9(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sb5+, and one P5+ atom.},
doi = {10.17188/1267918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 31 00:00:00 EDT 2020},
month = {Sun May 31 00:00:00 EDT 2020}
}