Materials Data on LaAgAs2 by Materials Project

Abstract

LaAgAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.12–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.09–3.30 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. All Ag–As bond lengths are 2.80 Å. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As2- atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) As–As bond lengths.