NaBaPdH3 crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent H(1) atoms to form NaH6 octahedra that share corners with six equivalent Pd(1)Ba2H3 trigonal bipyramids, edges with six equivalent Ba(1)H6Pd2 hexagonal bipyramids, and faces with two equivalent Na(1)H6 octahedra. Ba(1) is bonded to two equivalent Pd(1) and six equivalent H(1) atoms to form BaH6Pd2 hexagonal bipyramids that share corners with eight equivalent Ba(1)H6Pd2 hexagonal bipyramids, corners with six equivalent H(1)Ba2Na2Pd trigonal bipyramids, edges with six equivalent Na(1)H6 octahedra, and edges with three equivalent Pd(1)Ba2H3 trigonal bipyramids. Pd(1) is bonded to two equivalent Ba(1) and three equivalent H(1) atoms to form PdBa2H3 trigonal bipyramids that share corners with six equivalent Na(1)H6 octahedra, corners with two equivalent Pd(1)Ba2H3 trigonal bipyramids, corners with twelve equivalent H(1)Ba2Na2Pd trigonal bipyramids, and edges with three equivalent Ba(1)H6Pd2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. H(1) is bonded to two equivalent Na(1), two equivalent Ba(1), and one Pd(1) atom to form distorted HBa2Na2Pd trigonal bipyramids that share corners with two equivalent Ba(1)H6Pd2 hexagonal bipyramids, corners with four equivalent Pd(1)Ba2H3 trigonal bipyramids, corners with twelve equivalent H(1)Ba2Na2Pd trigonal bipyramids, edges with two equivalent H(1)Ba2Na2Pd trigonal bipyramids, and faces with two equivalent H(1)Ba2Na2Pd trigonal bipyramids.
NaBaPdH3 crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent H(1) atoms to form NaH6 octahedra that share corners with six equivalent Pd(1)Ba2H3 trigonal bipyramids, edges with six equivalent Ba(1)H6Pd2 hexagonal bipyramids, and faces with two equivalent Na(1)H6 octahedra. All Na(1)-H(1) bond lengths are 2.36 Å. Ba(1) is bonded to two equivalent Pd(1) and six equivalent H(1) atoms to form BaH6Pd2 hexagonal bipyramids that share corners with eight equivalent Ba(1)H6Pd2 hexagonal bipyramids, corners with six equivalent H(1)Ba2Na2Pd trigonal bipyramids, edges with six equivalent Na(1)H6 octahedra, and edges with three equivalent Pd(1)Ba2H3 trigonal bipyramids. Both Ba(1)-Pd(1) bond lengths are 3.10 Å. All Ba(1)-H(1) bond lengths are 3.04 Å. Pd(1) is bonded to two equivalent Ba(1) and three equivalent H(1) atoms to form PdBa2H3 trigonal bipyramids that share corners with six equivalent Na(1)H6 octahedra, corners with two equivalent Pd(1)Ba2H3 trigonal bipyramids, corners with twelve equivalent H(1)Ba2Na2Pd trigonal bipyramids, and edges with three equivalent Ba(1)H6Pd2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. All Pd(1)-H(1) bond lengths are 1.74 Å. H(1) is bonded to two equivalent Na(1), two equivalent Ba(1), and one Pd(1) atom to form distorted HBa2Na2Pd trigonal bipyramids that share corners with two equivalent Ba(1)H6Pd2 hexagonal bipyramids, corners with four equivalent Pd(1)Ba2H3 trigonal bipyramids, corners with twelve equivalent H(1)Ba2Na2Pd trigonal bipyramids, edges with two equivalent H(1)Ba2Na2Pd trigonal bipyramids, and faces with two equivalent H(1)Ba2Na2Pd trigonal bipyramids.