Materials Data on CeSiAs3 by Materials Project

Abstract

CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.05–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a 7-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms. There are a spread of As–As bond distances ranging from 2.74–3.05 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms.