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Title: Materials Data on KGa2NiP3(H2O7)2 by Materials Project

Abstract

KNiGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.09 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.86–2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6more » octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197280
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; KGa2NiP3(H2O7)2; Ga-H-K-Ni-O-P
OSTI Identifier:
1667123
DOI:
https://doi.org/10.17188/1667123

Citation Formats

The Materials Project. Materials Data on KGa2NiP3(H2O7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667123.
The Materials Project. Materials Data on KGa2NiP3(H2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667123
The Materials Project. 2019. "Materials Data on KGa2NiP3(H2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667123. https://www.osti.gov/servlets/purl/1667123. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667123,
title = {Materials Data on KGa2NiP3(H2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.09 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.86–2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two H1+ atoms.},
doi = {10.17188/1667123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}