Materials Data on BaNi9As5 by Materials Project

BaNi9As5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.44 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.59 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second As3- site, As3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.