Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Mg site, Mg(2) is bonded to one O(8), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(3)O5F octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(3), two equivalent O(6), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth Mg site, Mg(4) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the sixth Mg site, Mg(6) is bonded to one O(1), one O(7), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), and one H(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(4), two equivalent Mg(5), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(6), two equivalent Mg(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(6), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(2) and two equivalent Mg(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(3) and two equivalent Mg(2) atoms.
Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(9), two equivalent O(1), and two equivalent O(10) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(9) bond length is 2.10 Å. Both Mg(1)-O(1) bond lengths are 2.16 Å. Both Mg(1)-O(10) bond lengths are 2.08 Å. In the second Mg site, Mg(2) is bonded to one O(8), two equivalent O(2), one F(1), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(3)O5F octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Mg(2)-O(8) bond length is 2.09 Å. Both Mg(2)-O(2) bond lengths are 2.14 Å. The Mg(2)-F(1) bond length is 1.99 Å. Both Mg(2)-F(2) bond lengths are 2.06 Å. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(3), two equivalent O(6), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Mg(3)-O(4) bond length is 2.08 Å. Both Mg(3)-O(3) bond lengths are 2.10 Å. Both Mg(3)-O(6) bond lengths are 2.16 Å. The Mg(3)-F(2) bond length is 2.04 Å. In the fourth Mg site, Mg(4) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O4F2 octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O5F octahedra, and edges with two equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The Mg(4)-O(5) bond length is 2.03 Å. The Mg(4)-O(6) bond length is 2.09 Å. Both Mg(4)-O(4) bond lengths are 2.20 Å. Both Mg(4)-O(7) bond lengths are 2.08 Å. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(2)O3F3 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(5)-O(10) bond length is 2.06 Å. The Mg(5)-O(2) bond length is 2.08 Å. Both Mg(5)-O(5) bond lengths are 2.06 Å. Both Mg(5)-O(8) bond lengths are 2.17 Å. In the sixth Mg site, Mg(6) is bonded to one O(1), one O(7), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O3F3 octahedra, corners with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(6)O4F2 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Mg(6)-O(1) bond length is 2.13 Å. The Mg(6)-O(7) bond length is 2.01 Å. Both Mg(6)-O(9) bond lengths are 2.17 Å. Both Mg(6)-F(1) bond lengths are 2.06 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The B(2)-O(6) bond length is 1.40 Å. The B(2)-O(8) bond length is 1.40 Å. The B(2)-O(9) bond length is 1.40 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.97 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.97 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.97 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. The H(4)-O(10) bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(3), and one H(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(4), two equivalent Mg(5), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(6), two equivalent Mg(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(6), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(2) and two equivalent Mg(6) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(3) and two equivalent Mg(2) atoms.