Materials Data on SbP2O7 by Materials Project
Abstract
SbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.33 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-26746
- 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; SbP2O7; O-P-Sb
- OSTI Identifier:
- 1201232
- DOI:
- https://doi.org/10.17188/1201232
Citation Formats
The Materials Project. Materials Data on SbP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201232.
The Materials Project. Materials Data on SbP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1201232
The Materials Project. 2020.
"Materials Data on SbP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1201232. https://www.osti.gov/servlets/purl/1201232. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201232,
title = {Materials Data on SbP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.33 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom.},
doi = {10.17188/1201232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}