Materials Data on ZrSe3 by Materials Project

Abstract

ZrSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrSe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–2.91 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SeZr4 trigonal pyramids.