Materials Data on Sr2ScNiPO3 by Materials Project

Abstract

Sr2ScO3NiP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiP sheet oriented in the (0, 0, 1) direction and one Sr2ScO3 sheet oriented in the (0, 0, 1) direction. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms. In the Sr2ScO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.