Materials Data on CeAgAs2 by Materials Project

Abstract

CeAgAs2 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Ce–As bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.12 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.11 Å. There are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. There are six inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.