Mg2TiO crystallizes in the triclinic P-1 space group. There are nine inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(2), two equivalent Mg(4), one Ti(1), and one Ti(3) atom. In the second Mg site, Mg(2) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(1), two equivalent Mg(4), one Ti(1), one Ti(2), and one Ti(4) atom. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ti(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(1), two equivalent Mg(2), one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(6), two equivalent Mg(8), one Ti(3), and one Ti(5) atom. In the sixth Mg site, Mg(6) is bonded in a 8-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(5), two equivalent Mg(8), one Ti(4), and one Ti(6) atom. In the seventh Mg site, Mg(7) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Mg(8), two equivalent Ti(3), and two equivalent Ti(4) atoms. In the eighth Mg site, Mg(8) is bonded in a 10-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(5), two equivalent Mg(6), one Ti(3), one Ti(4), one Ti(5), and one Ti(6) atom. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(8), two equivalent Ti(5), and two equivalent Ti(6) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a linear geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a linear geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(8), two equivalent Mg(7), one O(2), and one O(3) atom. In the fourth Ti site, Ti(4) is bonded in a linear geometry to one Mg(2), one Mg(4), one Mg(6), one Mg(8), two equivalent Mg(7), one O(2), and one O(3) atom. In the fifth Ti site, Ti(5) is bonded in a linear geometry to two equivalent Mg(5), two equivalent Mg(8), two equivalent Mg(9), and two equivalent O(4) atoms. In the sixth Ti site, Ti(6) is bonded in a linear geometry to two equivalent Mg(6), two equivalent Mg(8), two equivalent Mg(9), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ti(3) and one Ti(4) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ti(5) and one Ti(6) atom.
Mg2TiO crystallizes in the triclinic P-1 space group. There are nine inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(2), two equivalent Mg(4), one Ti(1), and one Ti(3) atom. The Mg(1)-Mg(3) bond length is 3.10 Å. The Mg(1)-Mg(7) bond length is 3.10 Å. There is one shorter (2.95 Å) and one longer (2.99 Å) Mg(1)-Mg(2) bond length. There is one shorter (3.04 Å) and one longer (3.09 Å) Mg(1)-Mg(4) bond length. The Mg(1)-Ti(1) bond length is 3.13 Å. The Mg(1)-Ti(3) bond length is 3.17 Å. In the second Mg site, Mg(2) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(1), two equivalent Mg(4), one Ti(1), one Ti(2), and one Ti(4) atom. The Mg(2)-Mg(3) bond length is 3.17 Å. The Mg(2)-Mg(7) bond length is 3.11 Å. There is one shorter (3.10 Å) and one longer (3.12 Å) Mg(2)-Mg(4) bond length. The Mg(2)-Ti(1) bond length is 3.12 Å. The Mg(2)-Ti(2) bond length is 3.18 Å. The Mg(2)-Ti(4) bond length is 3.14 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Mg(3)-Mg(4) bond lengths are 3.12 Å. Both Mg(3)-Ti(1) bond lengths are 2.97 Å. Both Mg(3)-Ti(2) bond lengths are 3.11 Å. In the fourth Mg site, Mg(4) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(7), two equivalent Mg(1), two equivalent Mg(2), one Ti(2), one Ti(3), and one Ti(4) atom. The Mg(4)-Mg(7) bond length is 3.20 Å. The Mg(4)-Ti(2) bond length is 3.11 Å. The Mg(4)-Ti(3) bond length is 3.15 Å. The Mg(4)-Ti(4) bond length is 3.16 Å. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(6), two equivalent Mg(8), one Ti(3), and one Ti(5) atom. The Mg(5)-Mg(7) bond length is 3.10 Å. The Mg(5)-Mg(9) bond length is 3.10 Å. Both Mg(5)-Mg(6) bond lengths are 2.97 Å. Both Mg(5)-Mg(8) bond lengths are 3.06 Å. The Mg(5)-Ti(3) bond length is 3.13 Å. The Mg(5)-Ti(5) bond length is 3.16 Å. In the sixth Mg site, Mg(6) is bonded in a 8-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(5), two equivalent Mg(8), one Ti(4), and one Ti(6) atom. The Mg(6)-Mg(7) bond length is 3.12 Å. The Mg(6)-Mg(9) bond length is 3.14 Å. Both Mg(6)-Mg(8) bond lengths are 3.11 Å. The Mg(6)-Ti(4) bond length is 3.14 Å. The Mg(6)-Ti(6) bond length is 3.16 Å. In the seventh Mg site, Mg(7) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Mg(8), two equivalent Ti(3), and two equivalent Ti(4) atoms. The Mg(7)-Mg(8) bond length is 3.16 Å. Both Mg(7)-Ti(3) bond lengths are 3.06 Å. Both Mg(7)-Ti(4) bond lengths are 3.11 Å. In the eighth Mg site, Mg(8) is bonded in a 10-coordinate geometry to one Mg(7), one Mg(9), two equivalent Mg(5), two equivalent Mg(6), one Ti(3), one Ti(4), one Ti(5), and one Ti(6) atom. The Mg(8)-Mg(9) bond length is 3.15 Å. The Mg(8)-Ti(3) bond length is 3.08 Å. The Mg(8)-Ti(4) bond length is 3.13 Å. The Mg(8)-Ti(5) bond length is 3.10 Å. The Mg(8)-Ti(6) bond length is 3.13 Å. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(8), two equivalent Ti(5), and two equivalent Ti(6) atoms. Both Mg(9)-Ti(5) bond lengths are 3.06 Å. Both Mg(9)-Ti(6) bond lengths are 3.11 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a linear geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent O(1) atoms. Both Ti(1)-O(1) bond lengths are 1.88 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent O(1) atoms. Both Ti(2)-O(1) bond lengths are 1.89 Å. In the third Ti site, Ti(3) is bonded in a linear geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(8), two equivalent Mg(7), one O(2), and one O(3) atom. The Ti(3)-O(2) bond length is 1.88 Å. The Ti(3)-O(3) bond length is 1.88 Å. In the fourth Ti site, Ti(4) is bonded in a linear geometry to one Mg(2), one Mg(4), one Mg(6), one Mg(8), two equivalent Mg(7), one O(2), and one O(3) atom. The Ti(4)-O(2) bond length is 1.89 Å. The Ti(4)-O(3) bond length is 1.88 Å. In the fifth Ti site, Ti(5) is bonded in a linear geometry to two equivalent Mg(5), two equivalent Mg(8), two equivalent Mg(9), and two equivalent O(4) atoms. Both Ti(5)-O(4) bond lengths are 1.88 Å. In the sixth Ti site, Ti(6) is bonded in a linear geometry to two equivalent Mg(6), two equivalent Mg(8), two equivalent Mg(9), and two equivalent O(4) atoms. Both Ti(6)-O(4) bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ti(3) and one Ti(4) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Ti(5) and one Ti(6) atom.