SrMg6B crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded in a 16-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent B(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one Sr(1), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Mg(2), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Sr(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Mg(3), and four equivalent Mg(1) atoms.
SrMg6B crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded in a 16-coordinate geometry to two equivalent Sr(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent B(1) atoms. Both Sr(1)-Sr(1) bond lengths are 3.98 Å. Both Sr(1)-Mg(1) bond lengths are 3.27 Å. Both Sr(1)-Mg(2) bond lengths are 3.33 Å. All Sr(1)-Mg(3) bond lengths are 3.76 Å. All Sr(1)-Mg(4) bond lengths are 3.92 Å. Both Sr(1)-B(1) bond lengths are 3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one Sr(1), two equivalent Mg(4), and two equivalent B(1) atoms. Both Mg(1)-Mg(4) bond lengths are 3.11 Å. Both Mg(1)-B(1) bond lengths are 2.44 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.17 Å. All Mg(2)-Mg(3) bond lengths are 3.02 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Mg(2), and one B(1) atom. The Mg(3)-B(1) bond length is 2.74 Å. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Sr(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Mg(3), and four equivalent Mg(1) atoms.