Materials Data on LaAs2 by Materials Project

Abstract

LaAs2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.09–3.28 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.24 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.07–3.32 Å. There are eight inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–47°. In the third As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–50°. In the fourth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) As–As bond lengths. In the fifth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.60 Å. In the sixth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.50 Å. In the seventh As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom. In the eighth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom.