Materials Data on Ta3(InSe3)2 by Materials Project
Ta3(InSe3)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one Ta3(InSe3)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.30 Å) and three longer (3.35 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms.