DOI: 10.17188/1694852
title: Materials Data on ZnCr5GaSe10 by Materials Project

description: Cr5ZnGaSe10 is beta indium sulfide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.59 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with five ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.61 Å. In the fifth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.62 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Zn–Se bond lengths are 2.48 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.49 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are two shorter (2.47 Å) and two longer (2.50 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (2.47 Å) and two longer (2.50 Å) Ga–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeZnCr3 trigonal pyramids. In the second Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with two equivalent SeCr3Ga tetrahedra, corners with four SeCr3Ga trigonal pyramids, and edges with three SeZnCr3 trigonal pyramids. In the third Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the sixth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeZnCr3 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the tenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms.