Materials Data on PrP4NO12 by Materials Project
Abstract
(Pr(PO3)4)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Pr(PO3)4 framework. In the Pr(PO3)4 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200419
- 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; PrP4NO12; N-O-P-Pr
- OSTI Identifier:
- 1717157
- DOI:
- https://doi.org/10.17188/1717157
Citation Formats
The Materials Project. Materials Data on PrP4NO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717157.
The Materials Project. Materials Data on PrP4NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1717157
The Materials Project. 2020.
"Materials Data on PrP4NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1717157. https://www.osti.gov/servlets/purl/1717157. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1717157,
title = {Materials Data on PrP4NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {(Pr(PO3)4)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Pr(PO3)4 framework. In the Pr(PO3)4 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1717157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}