Materials Data on TbPS by Materials Project
TbPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.78–2.91 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.92 Å) and two longer (3.11 Å) Tb–P bond lengths. There are a spread of Tb–S bond distances ranging from 2.75–2.86 Å. P1- is bonded in a distorted hexagonal planar geometry to four Tb3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.