Materials Data on LaSiAs3 by Materials Project

LaSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.10–3.41 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.37 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 2.34–2.39 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 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As+2.33- atoms. Both As–As bond lengths are 2.56 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four La3+ and two equivalent As+2.33- atoms.