Materials Data on TlGaSe2 by Materials Project

Abstract

TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.