Materials Data on Ta4MoSe10 by Materials Project

Abstract

Ta4MoSe10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoSe10 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.64 Å) Ta–Se bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.63 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. Mo2+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are two shorter (2.58 Å) and four longer (2.59 Å) Mo–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.