Materials Data on ThSiS by Materials Project

Abstract

ThSiS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the fourth Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.