Materials Data on CdSnAs2 by Materials Project

Abstract

CdSnAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 trigonal pyramids that share corners with three equivalent CdAs4 tetrahedra, corners with three equivalent SnAs4 tetrahedra, and corners with six equivalent CdAs4 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.66–2.86 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.74 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Cd–As bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.75 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra and corners with nine CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.72 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with three equivalent CdAs4 tetrahedra and corners with nine SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.61–2.87 Å. In the second Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Sn–As bond lengths. In the third Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. All Sn–As bond lengths are 2.72 Å. In the fourth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.71–2.73 Å. In the fifth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Sn–As bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with nine SnAs4 tetrahedra and corners with three equivalent CdAs4 trigonal pyramids. There are a spread of Sn–As bond distances ranging from 2.75–2.84 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the second As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the third As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fourth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fifth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the sixth As3- site, As3- is bonded to one Cd2+ and three equivalent Sn4+ atoms to form AsCdSn3 tetrahedra that share corners with nine AsSn4 tetrahedra and corners with three equivalent AsCd4 trigonal pyramids. In the seventh As3- site, As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with six AsCdSn3 tetrahedra and corners with six equivalent AsCd4 trigonal pyramids. In the eighth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the ninth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the tenth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the eleventh As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the twelfth As3- site, As3- is bonded to three equivalent Cd2+ and one Sn4+ atom to form corner-sharing AsCd3Sn tetrahedra.