Materials Data on TlAsSe2 by Materials Project

Abstract

TlAsSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.67 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.78 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.42–2.81 Å. In the second As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–3.18 Å. In the third As3+ site, As3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–3.00 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–3.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two As3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent As3+ atoms.