DOI: 10.17188/1283515
title: Materials Data on Cd13(In13Se27)2 by Materials Project

description: Cd13(In13Se27)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are eight inequivalent Cd sites. In the first Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra and corners with seven InSe4 tetrahedra. There are one shorter (2.66 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the third Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cd–Se bond lengths. In the fifth Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra and corners with seven InSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.71 Å. In the sixth Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the seventh Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 Å) Cd–Se bond lengths. In the eighth Cd site, Cd is bonded to four Se atoms to form CdSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.66 Å. In the second In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three InSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the third In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three InSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the fifth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.66 Å. In the sixth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the seventh In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) In–Se bond lengths. In the eighth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the ninth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.66 Å. In the tenth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.66 Å. In the eleventh In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.66 Å. In the twelfth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. In the thirteenth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.67 Å. In the fourteenth In site, In is bonded to four Se atoms to form InSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) In–Se bond lengths. There are twenty-seven inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to two Cd and one In atom. In the second Se site, Se is bonded in a water-like geometry to two In atoms. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the fourth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the fifth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the sixth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the seventh Se site, Se is bonded in a water-like geometry to two In atoms. In the eighth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the ninth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the tenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twelfth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the thirteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the fourteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the fifteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the sixteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the seventeenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the eighteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the nineteenth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twentieth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twenty-first Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twenty-second Se site, Se is bonded in a water-like geometry to two In atoms. In the twenty-third Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twenty-fourth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twenty-fifth Se site, Se is bonded in a trigonal non-coplanar geometry to two Cd and one In atom. In the twenty-sixth Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms. In the twenty-seventh Se site, Se is bonded in a trigonal non-coplanar geometry to one Cd and two In atoms.