Li5Ni9P7 crystallizes in the hexagonal P-6 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to one Ni(3), two equivalent Ni(2), four equivalent Ni(1), one P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Li site, Li(2) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), six equivalent Ni(3), and six equivalent P(1) atoms. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(2), and six equivalent P(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Li(2), four equivalent Li(1), one Ni(2), two equivalent Ni(3), one P(2), one P(3), and two equivalent P(1) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), one Ni(1), two equivalent P(1), and two equivalent P(3) atoms. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), two equivalent Ni(1), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to six equivalent Li(1) and three equivalent Ni(1) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Li(3), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms.
Li5Ni9P7 crystallizes in the hexagonal P-6 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to one Ni(3), two equivalent Ni(2), four equivalent Ni(1), one P(1), two equivalent P(2), and two equivalent P(3) atoms. The Li(1)-Ni(3) bond length is 2.60 Å. Both Li(1)-Ni(2) bond lengths are 2.81 Å. There are two shorter (2.63 Å) and two longer (2.79 Å) Li(1)-Ni(1) bond lengths. The Li(1)-P(1) bond length is 2.43 Å. Both Li(1)-P(2) bond lengths are 2.46 Å. Both Li(1)-P(3) bond lengths are 2.57 Å. In the second Li site, Li(2) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), six equivalent Ni(3), and six equivalent P(1) atoms. All Li(2)-Ni(1) bond lengths are 2.93 Å. All Li(2)-Ni(2) bond lengths are 3.14 Å. All Li(2)-Ni(3) bond lengths are 2.96 Å. All Li(2)-P(1) bond lengths are 2.76 Å. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to three equivalent Ni(3), six equivalent Ni(2), and six equivalent P(3) atoms. All Li(3)-Ni(3) bond lengths are 3.04 Å. All Li(3)-Ni(2) bond lengths are 2.95 Å. All Li(3)-P(3) bond lengths are 2.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Li(2), four equivalent Li(1), one Ni(2), two equivalent Ni(3), one P(2), one P(3), and two equivalent P(1) atoms. The Ni(1)-Ni(2) bond length is 2.47 Å. Both Ni(1)-Ni(3) bond lengths are 2.52 Å. The Ni(1)-P(2) bond length is 2.25 Å. The Ni(1)-P(3) bond length is 2.22 Å. Both Ni(1)-P(1) bond lengths are 2.25 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), one Ni(1), two equivalent P(1), and two equivalent P(3) atoms. Both Ni(2)-P(1) bond lengths are 2.34 Å. There is one shorter (2.18 Å) and one longer (2.22 Å) Ni(2)-P(3) bond length. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), two equivalent Ni(1), two equivalent P(1), and two equivalent P(3) atoms. There is one shorter (2.19 Å) and one longer (2.26 Å) Ni(3)-P(1) bond length. Both Ni(3)-P(3) bond lengths are 2.28 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to six equivalent Li(1) and three equivalent Ni(1) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Li(3), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms.