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Title: Materials Data on SrFeNi2(PO4)3 by Materials Project

Abstract

SrFeNi2(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.69 Å) Sr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (1.99 Å) and two longer (2.10 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ni–O bond lengths. 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 two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length.more » In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NiO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195488
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; SrFeNi2(PO4)3; Fe-Ni-O-P-Sr
OSTI Identifier:
1666628
DOI:
https://doi.org/10.17188/1666628

Citation Formats

The Materials Project. Materials Data on SrFeNi2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666628.
The Materials Project. Materials Data on SrFeNi2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1666628
The Materials Project. 2020. "Materials Data on SrFeNi2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1666628. https://www.osti.gov/servlets/purl/1666628. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1666628,
title = {Materials Data on SrFeNi2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrFeNi2(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.69 Å) Sr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (1.99 Å) and two longer (2.10 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ni–O bond lengths. 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 two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. 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 corners with two equivalent FeO6 octahedra, corners with two equivalent NiO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1666628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}