MgSb2O crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(5), and one O(1) atom. In the second Mg site, Mg(2) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(6), and one O(2) atom. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(1) atoms. In the third Sb site, Sb(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to two equivalent Sb(3), two equivalent Sb(6), and four equivalent Sb(5) atoms. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to three equivalent Mg(1), one Sb(5), and two equivalent Sb(4) atoms. In the sixth Sb site, Sb(6) is bonded in a 6-coordinate geometry to three equivalent Mg(2), one Sb(6), and two equivalent Sb(4) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Sb(1), and one Sb(2) atom.
MgSb2O crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(5), and one O(1) atom. Both Mg(1)-Sb(3) bond lengths are 3.20 Å. There are a spread of Mg(1)-Sb(5) bond distances ranging from 2.98-3.35 Å. The Mg(1)-O(1) bond length is 1.94 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(6), and one O(2) atom. Both Mg(2)-Sb(3) bond lengths are 3.19 Å. There are a spread of Mg(2)-Sb(6) bond distances ranging from 2.98-3.33 Å. The Mg(2)-O(2) bond length is 1.93 Å. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Sb(1)-O(2) bond lengths are 2.02 Å. All Sb(1)-O(1) bond lengths are 2.02 Å. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Sb(2)-O(2) bond lengths are 2.49 Å. All Sb(2)-O(1) bond lengths are 2.48 Å. In the third Sb site, Sb(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Sb(4) atoms. Both Sb(3)-Sb(4) bond lengths are 3.24 Å. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to two equivalent Sb(3), two equivalent Sb(6), and four equivalent Sb(5) atoms. Both Sb(4)-Sb(6) bond lengths are 3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Sb(4)-Sb(5) bond lengths. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to three equivalent Mg(1), one Sb(5), and two equivalent Sb(4) atoms. The Sb(5)-Sb(5) bond length is 2.89 Å. In the sixth Sb site, Sb(6) is bonded in a 6-coordinate geometry to three equivalent Mg(2), one Sb(6), and two equivalent Sb(4) atoms. The Sb(6)-Sb(6) bond length is 2.90 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Sb(1), and one Sb(2) atom.