PbTaSe2 crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. Pb(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. Se(1) is bonded in a 4-coordinate geometry to three equivalent Ta(1) and one Pb(1) atom.
PbTaSe2 crystallizes in the hexagonal P-6m2 space group. Ta(1) is bonded to six equivalent Se(1) atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta(1)-Se(1) bond lengths are 2.59 Å. Pb(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. Both Pb(1)-Se(1) bond lengths are 3.06 Å. Se(1) is bonded in a 4-coordinate geometry to three equivalent Ta(1) and one Pb(1) atom.