DOI: 10.17188/1710431
title: Materials Data on SrNiRu5O11 by Materials Project

description: SrRu5NiO11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share edges with six RuO6 octahedra, edges with three NiO5 trigonal bipyramids, and faces with six RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are ten inequivalent Ru+3.60+ sites. In the first Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three NiO5 trigonal bipyramids, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the second Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the third Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the fourth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the fifth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three NiO5 trigonal bipyramids, a faceface with one SrO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the sixth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three NiO5 trigonal bipyramids, a faceface with one SrO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 1.97–2.05 Å. In the seventh Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three NiO5 trigonal bipyramids, a faceface with one SrO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the eighth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, an edgeedge with one SrO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 2.02–2.09 Å. In the ninth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, an edgeedge with one SrO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 2.02–2.09 Å. In the tenth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two NiO5 trigonal bipyramids, an edgeedge with one SrO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ru–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–O bond distances ranging from 1.94–2.27 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ni–O bond distances ranging from 1.89–2.19 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ni–O bond distances ranging from 1.89–2.20 Å. In the fourth Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ni–O bond distances ranging from 1.89–2.20 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ru+3.60+ and one Ni2+ atom to form distorted corner-sharing ONiRu3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ru+3.60+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ru+3.60+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ru+3.60+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+ and three Ru+3.60+ atoms to form distorted corner-sharing OSrRu3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Sr2+ and three Ru+3.60+ atoms to form distorted corner-sharing OSrRu3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Ru+3.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom to form distorted corner-sharing OSrNiRu2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Ni2+ atom.