U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiPO4 by Materials Project
Abstract
NiPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiPO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.03–2.33 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinatemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201370
- 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; NiPO4; Ni-O-P
- OSTI Identifier:
- 1746471
- DOI:
- https://doi.org/10.17188/1746471
Citation Formats
The Materials Project. Materials Data on NiPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746471.
The Materials Project. Materials Data on NiPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1746471
The Materials Project. 2020.
"Materials Data on NiPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1746471. https://www.osti.gov/servlets/purl/1746471. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746471,
title = {Materials Data on NiPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiPO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.03–2.33 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1746471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}