Materials Data on Ca(GaSe2)2 by Materials Project

Abstract

CaGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.21 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.22 Å) Ca–Se bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ca–Se bond distances ranging from 3.15–3.23 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids.