DOI: 10.17188/1743640
title: Materials Data on Zr64S127 by Materials Project

description: Zr16S31(ZrS2)48 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zr16S31 sheet oriented in the (0, 0, 1) direction and three ZrS2 sheets oriented in the (0, 0, 1) direction. In the Zr16S31 sheet, there are five inequivalent Zr sites. In the first Zr site, Zr is bonded to five S atoms to form distorted ZrS5 trigonal bipyramids that share corners with two equivalent ZrS5 trigonal bipyramids and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.39–2.55 Å. In the second Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.57–2.65 Å. In the third Zr site, Zr is bonded to six S atoms to form ZrS6 octahedra that share edges with five ZrS6 octahedra and an edgeedge with one ZrS5 trigonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.55–2.70 Å. In the fourth Zr site, Zr is bonded to six S atoms to form ZrS6 octahedra that share edges with four ZrS6 octahedra and edges with two equivalent ZrS5 trigonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.62 Å. In the fifth Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are three shorter (2.57 Å) and three longer (2.61 Å) Zr–S bond lengths. There are nine inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fifth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the seventh S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the eighth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the ninth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In each ZrS2 sheet, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Zr–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) S–Zr bond lengths. In the fifth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) S–Zr bond lengths.