DOI: 10.17188/1728074
title: Materials Data on CdSi3AsH27C9I2 by Materials Project

description: CdSi3C9AsH27I2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CdSi3C9AsH27I2 clusters. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form CdAsI3 tetrahedra that share corners with three SiAsC3 tetrahedra and an edgeedge with one CdAsI3 tetrahedra. The Cd–As bond length is 2.68 Å. There are a spread of Cd–I bond distances ranging from 2.77–2.95 Å. In the second Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form CdAsI3 tetrahedra that share corners with three SiAsC3 tetrahedra and an edgeedge with one CdAsI3 tetrahedra. The Cd–As bond length is 2.67 Å. There are one shorter (2.79 Å) and two longer (2.94 Å) Cd–I bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.41 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.41 Å. In the fifth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.42 Å. In the sixth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.40 Å. There are eighteen inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three Si4+ atoms to form AsCdSi3 tetrahedra that share corners with nine CSiH3 tetrahedra. In the second As3- site, As3- is bonded to one Cd2+ and three Si4+ atoms to form AsCdSi3 tetrahedra that share corners with nine CSiH3 tetrahedra. There are fifty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fiftieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom.