U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni3P2(HO)16 by Materials Project
Abstract
Ni3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ni3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198584
- 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; Ni3P2(HO)16; H-Ni-O-P
- OSTI Identifier:
- 1721978
- DOI:
- https://doi.org/10.17188/1721978
Citation Formats
The Materials Project. Materials Data on Ni3P2(HO)16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721978.
The Materials Project. Materials Data on Ni3P2(HO)16 by Materials Project. United States. doi:https://doi.org/10.17188/1721978
The Materials Project. 2020.
"Materials Data on Ni3P2(HO)16 by Materials Project". United States. doi:https://doi.org/10.17188/1721978. https://www.osti.gov/servlets/purl/1721978. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1721978,
title = {Materials Data on Ni3P2(HO)16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ni3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.},
doi = {10.17188/1721978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}