DOI: 10.17188/1288241
title: Materials Data on YNiH3SO7 by Materials Project

description: YNiH3SO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.78 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. There are four 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 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.