Materials Data on K2BaAs5 by Materials Project
K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.