U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaP3NO10 by Materials Project
Abstract
BaP3NO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ba–O bond distances ranging from 2.62–2.89 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.70 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182641
- 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; BaP3NO10; Ba-N-O-P
- OSTI Identifier:
- 1759368
- DOI:
- https://doi.org/10.17188/1759368
Citation Formats
The Materials Project. Materials Data on BaP3NO10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1759368.
The Materials Project. Materials Data on BaP3NO10 by Materials Project. United States. doi:https://doi.org/10.17188/1759368
The Materials Project. 2020.
"Materials Data on BaP3NO10 by Materials Project". United States. doi:https://doi.org/10.17188/1759368. https://www.osti.gov/servlets/purl/1759368. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759368,
title = {Materials Data on BaP3NO10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaP3NO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of Ba–O bond distances ranging from 2.62–2.89 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.70 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1759368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}