DOI: 10.17188/1683596
title: Materials Data on Pr8Ni4O17 by Materials Project

description: Pr8Ni4O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.24–2.73 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.67 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.67 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–3.01 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.81 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.56 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.86 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.56 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.26 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form distorted corner-sharing NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ni–O bond distances ranging from 1.94–2.46 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ni–O bond distances ranging from 1.92–2.15 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to three Pr3+ and two Ni+2.50+ atoms to form OPr3Ni2 trigonal bipyramids that share a cornercorner with one OPr4 tetrahedra, corners with four equivalent OPr3Ni2 trigonal bipyramids, and a cornercorner with one OPr4 trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Pr3+ and two Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Ni+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two Ni+2.50+ atoms. In the sixth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with three OPr3Ni2 trigonal bipyramids and edges with two equivalent OPr4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ni+2.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the tenth O2- site, O2- is bonded to four Pr3+ atoms to form distorted OPr4 trigonal pyramids that share corners with three OPr3Ni2 trigonal bipyramids and edges with two equivalent OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Pr3+ and two Ni+2.50+ atoms to form distorted OPr3Ni2 trigonal bipyramids that share a cornercorner with one OPr4 tetrahedra, corners with four equivalent OPr3Ni2 trigonal bipyramids, and a cornercorner with one OPr4 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Pr3+ and two Ni+2.50+ atoms to form distorted edge-sharing OPr2Ni2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Pr3+ and two Ni+2.50+ atoms to form distorted OPr3Ni2 trigonal bipyramids that share a cornercorner with one OPr4 tetrahedra, a cornercorner with one OPr4 trigonal pyramid, and edges with two equivalent OPr2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two Ni+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ni+2.50+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.50+ atom.