Materials Data on BaAs2 by Materials Project
BaAs2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.38–4.02 Å. There are six inequivalent As1- sites. In the first As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. The As–As bond length is 2.52 Å. In the third As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. In the fourth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. Both As–As bond lengths are 2.46 Å. In the fifth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. The As–As bond length is 2.58 Å. In the sixth As1- site, As1- is bonded in a 7-coordinate geometry to five Ba2+ and two As1- atoms.