Materials Data on Zr2S by Materials Project

Abstract

Zr2S 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 distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. There are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.