Materials Data on K4NiP6O25 by Materials Project
Abstract
K4P6O19NiO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four NiO6 clusters and one K4P6O19 framework. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There is two shorter (1.82 Å) and four longer (1.84 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and edges with four KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181103
- 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; K4NiP6O25; K-Ni-O-P
- OSTI Identifier:
- 1651866
- DOI:
- https://doi.org/10.17188/1651866
Citation Formats
The Materials Project. Materials Data on K4NiP6O25 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651866.
The Materials Project. Materials Data on K4NiP6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1651866
The Materials Project. 2020.
"Materials Data on K4NiP6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1651866. https://www.osti.gov/servlets/purl/1651866. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1651866,
title = {Materials Data on K4NiP6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {K4P6O19NiO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four NiO6 clusters and one K4P6O19 framework. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There is two shorter (1.82 Å) and four longer (1.84 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and edges with four KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom.},
doi = {10.17188/1651866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}