Materials Data on YNiSO7 by Materials Project

Abstract

YNiSO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two YNiSO7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.63 Å. Ni is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.86–2.55 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.51–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–S bond length is 1.65 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y, one Ni, and one S atom. The O–Ni bond length is 2.39 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ni atom. The O–Ni bond length is 1.86 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Y and two equivalent Ni atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and one S atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Y and one S atom. The O–S bond length is 1.51 Å. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ni and one S atom. The O–S bond length is 1.53 Å.