Materials Data on KGaTe2 by Materials Project
KGaTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.71–3.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–3.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.67 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.67 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two K1+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ga3+ atoms.