Materials Data on YBi2NO7 by Materials Project

Abstract

YBi2NO7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one YBi2NO7 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.93 Å. N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.73 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+, one N5+, and one O2- atom. The O–O bond length is 1.47 Å.