Materials Data on LaNiAsO by Materials Project

Abstract

LaNiAsO is lead oxide-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaO sheet oriented in the (0, 0, 1) direction and one NiAs sheet oriented in the (0, 0, 1) direction. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.40 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the NiAs sheet, Ni2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.33 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.