Materials Data on CaBiNO5 by Materials Project

Abstract

CaBiO2NO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two CaBiO2NO3 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ca–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.