Materials Data on Zr2Se by Materials Project

Abstract

Zr2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–Se bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Zr–Se bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.75 Å) and one longer (2.88 Å) Zr–Se bond lengths. In the fourth Zr site, Zr is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Zr–Se bond distances ranging from 2.82–2.98 Å. In the fifth Zr site, Zr is bonded to five Se atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.75–2.78 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.75–2.94 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Zr atoms to form distorted edge-sharing SeZr7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to eight Zr atoms.