ZrNiP crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to six equivalent Ni(1) and five equivalent P(1) atoms to form distorted ZrNi6P5 trigonal bipyramids that share corners with eight equivalent Zr(1)Ni6P5 trigonal bipyramids, corners with twelve equivalent P(1)Zr5Ni6 trigonal bipyramids, edges with three equivalent P(1)Zr5Ni6 trigonal bipyramids, faces with five equivalent P(1)Zr5Ni6 trigonal bipyramids, and faces with twelve equivalent Zr(1)Ni6P5 trigonal bipyramids. Ni(1) is bonded in a 14-coordinate geometry to six equivalent Zr(1), two equivalent Ni(1), and six equivalent P(1) atoms. P(1) is bonded to five equivalent Zr(1) and six equivalent Ni(1) atoms to form distorted PZr5Ni6 trigonal bipyramids that share corners with eight equivalent P(1)Zr5Ni6 trigonal bipyramids, corners with twelve equivalent Zr(1)Ni6P5 trigonal bipyramids, edges with three equivalent Zr(1)Ni6P5 trigonal bipyramids, faces with five equivalent Zr(1)Ni6P5 trigonal bipyramids, and faces with twelve equivalent P(1)Zr5Ni6 trigonal bipyramids.
ZrNiP crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to six equivalent Ni(1) and five equivalent P(1) atoms to form distorted ZrNi6P5 trigonal bipyramids that share corners with eight equivalent Zr(1)Ni6P5 trigonal bipyramids, corners with twelve equivalent P(1)Zr5Ni6 trigonal bipyramids, edges with three equivalent P(1)Zr5Ni6 trigonal bipyramids, faces with five equivalent P(1)Zr5Ni6 trigonal bipyramids, and faces with twelve equivalent Zr(1)Ni6P5 trigonal bipyramids. All Zr(1)-Ni(1) bond lengths are 2.93 Å. There are two shorter (2.61 Å) and three longer (2.62 Å) Zr(1)-P(1) bond lengths. Ni(1) is bonded in a 14-coordinate geometry to six equivalent Zr(1), two equivalent Ni(1), and six equivalent P(1) atoms. Both Ni(1)-Ni(1) bond lengths are 2.61 Å. All Ni(1)-P(1) bond lengths are 2.93 Å. P(1) is bonded to five equivalent Zr(1) and six equivalent Ni(1) atoms to form distorted PZr5Ni6 trigonal bipyramids that share corners with eight equivalent P(1)Zr5Ni6 trigonal bipyramids, corners with twelve equivalent Zr(1)Ni6P5 trigonal bipyramids, edges with three equivalent Zr(1)Ni6P5 trigonal bipyramids, faces with five equivalent Zr(1)Ni6P5 trigonal bipyramids, and faces with twelve equivalent P(1)Zr5Ni6 trigonal bipyramids.