DOI: 10.17188/1665593
title: Materials Data on Pr10Ni5O22 by Materials Project

description: Pr10Ni5O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.88 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 2.33–2.94 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.92 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.94 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 2.43–2.86 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.25–2.67 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.71 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 2.26–2.67 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–3.08 Å. In the tenth 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 2.37–2.95 Å. There are five inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and a cornercorner with one OPr3O tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 1.99–2.27 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.99–2.44 Å. In the fourth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. In the fifth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.53 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the fourth O2- site, O2- is bonded to four Pr3+ and two equivalent Ni+2.80+ atoms to form distorted OPr4Ni2 octahedra that share corners with two equivalent OPr4Ni2 octahedra, corners with five OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, faces with four equivalent OPr4Ni2 octahedra, and a faceface with one OPr3Ni tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to three Pr3+ and one Ni+2.80+ atom to form distorted OPr3Ni tetrahedra that share corners with five OPr4Ni2 octahedra, corners with six OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, and a faceface with one OPr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 32–81°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.80+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the tenth O2- site, O2- is bonded to four Pr3+ and two equivalent Ni+2.80+ atoms to form distorted OPr4Ni2 octahedra that share corners with two equivalent OPr4Ni2 octahedra, corners with two equivalent OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, edges with two equivalent OPr3Ni tetrahedra, and faces with four equivalent OPr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ni+2.80+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ni+2.80+ atom. In the thirteenth O2- site, O2- is bonded to four Pr3+ and two equivalent Ni+2.80+ atoms to form distorted OPr4Ni2 octahedra that share corners with two equivalent OPr4Ni2 octahedra, corners with four OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, edges with two equivalent OPr3Ni tetrahedra, and faces with four equivalent OPr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the fifteenth O2- site, O2- is bonded to three Pr3+ and one O2- atom to form distorted OPr3O tetrahedra that share a cornercorner with one NiO6 octahedra, corners with four OPr4Ni2 octahedra, and corners with six OPr3Ni tetrahedra. The corner-sharing octahedra tilt angles range from 21–80°. The O–O bond length is 1.48 Å. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Ni+2.80+, and one O2- atom. In the seventeenth O2- site, O2- is bonded to four Pr3+ and two equivalent Ni+2.80+ atoms to form distorted OPr4Ni2 octahedra that share corners with two equivalent OPr4Ni2 octahedra, corners with three equivalent OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, faces with four equivalent OPr4Ni2 octahedra, and a faceface with one OPr3Ni tetrahedra. The corner-sharing octahedral tilt angles are 7°. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Pr3+ and one Ni+2.80+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.80+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Ni+2.80+ atoms. In the twenty-first O2- site, O2- is bonded to three Pr3+ and one Ni+2.80+ atom to form distorted OPr3Ni tetrahedra that share corners with five OPr4Ni2 octahedra, corners with two equivalent OPr3Ni tetrahedra, edges with two equivalent OPr4Ni2 octahedra, and a faceface with one OPr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 41–77°. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ni+2.80+ atom.