Materials Data on InSbSe3 by Materials Project
InSbSe3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InSbSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.98 Å. Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeIn2Sb3 square pyramids.