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Title: 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 are a spread of Ni–O bond distances ranging from 1.80–1.97 Å. 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 in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.16 Å. In the second K site, K is bonded to six O atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–O bond distances ranging from 2.64–2.86 Å. There are two inequivalent P sites. In the first Pmore » site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. 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 two equivalent KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. 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 distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms. In the third O site, O is bonded in a distorted bent 120 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 single-bond 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.« less

Publication Date:
Other Number(s):
mp-1197593
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; K4NiP6O25; K-Ni-O-P
OSTI Identifier:
1676876
DOI:
https://doi.org/10.17188/1676876

Citation Formats

The Materials Project. Materials Data on K4NiP6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676876.
The Materials Project. Materials Data on K4NiP6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1676876
The Materials Project. 2020. "Materials Data on K4NiP6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1676876. https://www.osti.gov/servlets/purl/1676876. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676876,
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 are a spread of Ni–O bond distances ranging from 1.80–1.97 Å. 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 in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.16 Å. In the second K site, K is bonded to six O atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–O bond distances ranging from 2.64–2.86 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 a cornercorner with one KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. 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 two equivalent KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. 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 distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms. In the third O site, O is bonded in a distorted bent 120 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 single-bond 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 = {10.17188/1676876},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}