Materials Data on TaAs3 by Materials Project
TaAs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve As1- atoms to form TaAs12 cuboctahedra that share corners with four equivalent TaAs12 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with sixteen equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with eight equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and eight longer (3.00 Å) Ta–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Ta3+ and eight As1- atoms to form distorted AsTa4As8 cuboctahedra that share corners with twelve equivalent AsTa4As8 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with eight equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with ten equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and four longer (3.00 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Ta3+ and eight equivalent As1- atoms.