SrCa3Al6Si6(HO13)2 crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to one O(1), one O(20), two equivalent O(13), two equivalent O(14), two equivalent O(16), and two equivalent O(4) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(11), one O(19), one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(20), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(19), one O(2), two equivalent O(13), two equivalent O(14), and two equivalent O(3) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(15), one O(17), two equivalent O(13), and two equivalent O(7) atoms to form AlO6 octahedra that share  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(3)O6 octahedra. In the second Al site, Al(2) is bonded to one O(16), one O(18), two equivalent O(14), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Al(3)O6 octahedra. In the third Al site, Al(3) is bonded to one O(11), one O(12), one O(17), one O(18), one O(7), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and edges with two equivalent Al(4)O6 octahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(9), and two equivalent O(13) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Si site, Si(2) is bonded to one O(10), one O(12), and two equivalent O(14) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the third Si site, Si(3) is bonded to one O(19), one O(6), and two equivalent O(7) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the fourth Si site, Si(4) is bonded to one O(20), one O(5), and two equivalent O(8) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fifth Si site, Si(5) is bonded to one O(15), one O(5), and two equivalent O(3) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-53°. In the sixth Si site, Si(6) is bonded to one O(16), one O(6), and two equivalent O(4) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Al(4), and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ca(3), two equivalent Al(4), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(2), one Al(4), and one Si(6) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Ca(1), one Si(4), and one Si(5) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ca(2), one Si(3), and one Si(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Al(1), one Al(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Al(2), one Al(3), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Al(4), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), two equivalent Al(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded to one Ca(1), two equivalent Al(3), and one Si(1) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(2), two equivalent Al(3), and one Si(2) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(3), one Al(1), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(3), one Al(2), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to two equivalent Sr(1), one Al(2), and one Si(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the eighteenth O site, O(18) is bonded in a trigonal non-coplanar geometry to one Al(2) and two equivalent Al(3) atoms. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(2), and one Si(4) atom.
SrCa3Al6Si6(HO13)2 crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to one O(1), one O(20), two equivalent O(13), two equivalent O(14), two equivalent O(16), and two equivalent O(4) atoms. The Sr(1)-O(1) bond length is 2.74 Å. The Sr(1)-O(20) bond length is 2.45 Å. Both Sr(1)-O(13) bond lengths are 2.67 Å. Both Sr(1)-O(14) bond lengths are 2.79 Å. Both Sr(1)-O(16) bond lengths are 3.08 Å. Both Sr(1)-O(4) bond lengths are 2.63 Å. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(11), one O(19), one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. The Ca(1)-O(11) bond length is 2.48 Å. The Ca(1)-O(19) bond length is 2.27 Å. The Ca(1)-O(9) bond length is 2.72 Å. Both Ca(1)-O(3) bond lengths are 2.42 Å. Both Ca(1)-O(5) bond lengths are 2.95 Å. Both Ca(1)-O(8) bond lengths are 2.56 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(20), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. The Ca(2)-O(10) bond length is 2.71 Å. The Ca(2)-O(12) bond length is 2.49 Å. The Ca(2)-O(20) bond length is 2.24 Å. Both Ca(2)-O(4) bond lengths are 2.40 Å. Both Ca(2)-O(6) bond lengths are 2.97 Å. Both Ca(2)-O(7) bond lengths are 2.56 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(19), one O(2), two equivalent O(13), two equivalent O(14), and two equivalent O(3) atoms. The Ca(3)-O(19) bond length is 2.30 Å. The Ca(3)-O(2) bond length is 2.61 Å. Both Ca(3)-O(13) bond lengths are 2.88 Å. Both Ca(3)-O(14) bond lengths are 2.70 Å. Both Ca(3)-O(3) bond lengths are 2.46 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(15), one O(17), two equivalent O(13), and two equivalent O(7) atoms to form AlO6 octahedra that share  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(1)-O(15) bond length is 1.81 Å. The Al(1)-O(17) bond length is 1.87 Å. Both Al(1)-O(13) bond lengths are 1.94 Å. Both Al(1)-O(7) bond lengths are 2.17 Å. In the second Al site, Al(2) is bonded to one O(16), one O(18), two equivalent O(14), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Si(6)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(2)-O(16) bond length is 1.81 Å. The Al(2)-O(18) bond length is 1.87 Å. Both Al(2)-O(14) bond lengths are 1.94 Å. Both Al(2)-O(8) bond lengths are 2.19 Å. In the third Al site, Al(3) is bonded to one O(11), one O(12), one O(17), one O(18), one O(7), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(3)-O(11) bond length is 1.96 Å. The Al(3)-O(12) bond length is 1.96 Å. The Al(3)-O(17) bond length is 1.87 Å. The Al(3)-O(18) bond length is 1.87 Å. The Al(3)-O(7) bond length is 1.95 Å. The Al(3)-O(8) bond length is 1.94 Å. In the fourth Al site, Al(4) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and edges with two equivalent Al(4)O6 octahedra. The Al(4)-O(1) bond length is 1.87 Å. The Al(4)-O(10) bond length is 1.95 Å. The Al(4)-O(2) bond length is 1.87 Å. The Al(4)-O(3) bond length is 1.88 Å. The Al(4)-O(4) bond length is 1.87 Å. The Al(4)-O(9) bond length is 1.96 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(9), and two equivalent O(13) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Si(1)-O(11) bond length is 1.68 Å. The Si(1)-O(9) bond length is 1.68 Å. Both Si(1)-O(13) bond lengths are 1.64 Å. In the second Si site, Si(2) is bonded to one O(10), one O(12), and two equivalent O(14) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and corners with two equivalent Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Si(2)-O(10) bond length is 1.67 Å. The Si(2)-O(12) bond length is 1.68 Å. Both Si(2)-O(14) bond lengths are 1.65 Å. In the third Si site, Si(3) is bonded to one O(19), one O(6), and two equivalent O(7) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. The Si(3)-O(19) bond length is 1.59 Å. The Si(3)-O(6) bond length is 1.64 Å. Both Si(3)-O(7) bond lengths are 1.67 Å. In the fourth Si site, Si(4) is bonded to one O(20), one O(5), and two equivalent O(8) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. The Si(4)-O(20) bond length is 1.58 Å. The Si(4)-O(5) bond length is 1.64 Å. Both Si(4)-O(8) bond lengths are 1.67 Å. In the fifth Si site, Si(5) is bonded to one O(15), one O(5), and two equivalent O(3) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-53°. The Si(5)-O(15) bond length is 1.61 Å. The Si(5)-O(5) bond length is 1.64 Å. Both Si(5)-O(3) bond lengths are 1.64 Å. In the sixth Si site, Si(6) is bonded to one O(16), one O(6), and two equivalent O(4) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(4)O6 octahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-52°. The Si(6)-O(16) bond length is 1.61 Å. The Si(6)-O(6) bond length is 1.64 Å. Both Si(6)-O(4) bond lengths are 1.64 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.99 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Al(4), and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ca(3), two equivalent Al(4), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(2), one Al(4), and one Si(6) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Ca(1), one Si(4), and one Si(5) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Ca(2), one Si(3), and one Si(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Al(1), one Al(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Al(2), one Al(3), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Al(4), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), two equivalent Al(4), and one Si(2) atom. In the eleventh O site, O(11) is bonded to one Ca(1), two equivalent Al(3), and one Si(1) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(2), two equivalent Al(3), and one Si(2) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(3), one Al(1), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(3), one Al(2), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to two equivalent Sr(1), one Al(2), and one Si(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the eighteenth O site, O(18) is bonded in a trigonal non-coplanar geometry to one Al(2) and two equivalent Al(3) atoms. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(2), and one Si(4) atom.