Zr3Ti3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent P(2) atoms. In the third Zr site, Zr(3) is bonded in a 10-coordinate geometry to four equivalent Ti(2), four equivalent Ti(3), and two equivalent P(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one P(2) and two equivalent P(1) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to four equivalent Zr(3) and two equivalent P(2) atoms. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to four equivalent Zr(3) and one P(1) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Zr(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing PZr4Ti3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 7-coordinate geometry to two equivalent Zr(3), four equivalent Zr(2), one Ti(1), and two equivalent Ti(2) atoms.
Zr3Ti3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Zr(1)-P(1) bond lengths are 2.69 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent P(2) atoms. All Zr(2)-P(2) bond lengths are 2.67 Å. In the third Zr site, Zr(3) is bonded in a 10-coordinate geometry to four equivalent Ti(2), four equivalent Ti(3), and two equivalent P(2) atoms. All Zr(3)-Ti(2) bond lengths are 2.76 Å. There are two shorter (3.10 Å) and two longer (3.12 Å) Zr(3)-Ti(3) bond lengths. Both Zr(3)-P(2) bond lengths are 3.27 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one P(2) and two equivalent P(1) atoms. The Ti(1)-P(2) bond length is 2.55 Å. There is one shorter (2.52 Å) and one longer (2.53 Å) Ti(1)-P(1) bond length. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to four equivalent Zr(3) and two equivalent P(2) atoms. There is one shorter (2.47 Å) and one longer (2.48 Å) Ti(2)-P(2) bond length. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to four equivalent Zr(3) and one P(1) atom. The Ti(3)-P(1) bond length is 2.58 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Zr(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing PZr4Ti3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 7-coordinate geometry to two equivalent Zr(3), four equivalent Zr(2), one Ti(1), and two equivalent Ti(2) atoms.