U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrPCN(OF)3 by Materials Project
Abstract
ZrP(OF)3CN crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen cyanide molecules and one ZrP(OF)3 sheet oriented in the (0, 1, 0) direction. In the ZrP(OF)3 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Zr–O bond lengths are 2.22 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Zr–F bond lengths. In the second Zr3+ site, Zr3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.97 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1105376
- 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; ZrPCN(OF)3; C-F-N-O-P-Zr
- OSTI Identifier:
- 1749247
- DOI:
- https://doi.org/10.17188/1749247
Citation Formats
The Materials Project. Materials Data on ZrPCN(OF)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749247.
The Materials Project. Materials Data on ZrPCN(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1749247
The Materials Project. 2020.
"Materials Data on ZrPCN(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1749247. https://www.osti.gov/servlets/purl/1749247. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749247,
title = {Materials Data on ZrPCN(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrP(OF)3CN crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen cyanide molecules and one ZrP(OF)3 sheet oriented in the (0, 1, 0) direction. In the ZrP(OF)3 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Zr–O bond lengths are 2.22 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Zr–F bond lengths. In the second Zr3+ site, Zr3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.97 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom.},
doi = {10.17188/1749247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}