Materials Data on Mg(InSe2)2 by Materials Project

Abstract

Mg(InSe2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–Se bond distances ranging from 2.64–2.98 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Mg–Se bond distances ranging from 2.65–3.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of In–Se bond distances ranging from 2.62–3.18 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of In–Se bond distances ranging from 2.68–3.13 Å. In the third In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MgSe6 octahedra, edges with two MgSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of In–Se bond distances ranging from 2.66–2.80 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with three InSe6 octahedra, edges with two InSe6 octahedra, edges with three MgSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of In–Se bond distances ranging from 2.72–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMgIn4 square pyramids and edges with five SeMg2In3 square pyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of edge and corner-sharing SeMgIn4 square pyramids. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.