DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NiPC5O2 by Materials Project

Abstract

NiC5PO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiC5PO2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in a distorted see-saw-like geometry to two C+0.60- and two O2- atoms. There are one shorter (1.98 Å) and one longer (2.23 Å) Ni–C bond lengths. There is one shorter (1.99 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–C bond length is 1.35 Å. The C–P bond length is 1.90 Å. In the second C+0.60- site, C+0.60- is bonded in a 3-coordinate geometry to two C+0.60- and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.87 Å. In the third C+0.60- site, C+0.60- is bonded in a linear geometry to two C+0.60- atoms. The C–C bond length is 1.26 Å. In the fourth C+0.60- site, C+0.60- is bonded in a distorted trigonal planar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–P bond length is 1.81 Å. In the fifthmore » C+0.60- site, C+0.60- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded in a distorted T-shaped geometry to three C+0.60- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom.« less

Publication Date:
Other Number(s):
mp-1180466
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiPC5O2; C-Ni-O-P
OSTI Identifier:
1651888
DOI:
https://doi.org/10.17188/1651888

Citation Formats

The Materials Project. Materials Data on NiPC5O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651888.
The Materials Project. Materials Data on NiPC5O2 by Materials Project. United States. doi:https://doi.org/10.17188/1651888
The Materials Project. 2019. "Materials Data on NiPC5O2 by Materials Project". United States. doi:https://doi.org/10.17188/1651888. https://www.osti.gov/servlets/purl/1651888. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1651888,
title = {Materials Data on NiPC5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiC5PO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiC5PO2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in a distorted see-saw-like geometry to two C+0.60- and two O2- atoms. There are one shorter (1.98 Å) and one longer (2.23 Å) Ni–C bond lengths. There is one shorter (1.99 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–C bond length is 1.35 Å. The C–P bond length is 1.90 Å. In the second C+0.60- site, C+0.60- is bonded in a 3-coordinate geometry to two C+0.60- and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.87 Å. In the third C+0.60- site, C+0.60- is bonded in a linear geometry to two C+0.60- atoms. The C–C bond length is 1.26 Å. In the fourth C+0.60- site, C+0.60- is bonded in a distorted trigonal planar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–P bond length is 1.81 Å. In the fifth C+0.60- site, C+0.60- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded in a distorted T-shaped geometry to three C+0.60- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom.},
doi = {10.17188/1651888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}