CaMn6O5F7 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(7) atom to form CaO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra,  a cornercorner with one Mn(3)O2F3 square pyramid,  a cornercorner with one Mn(5)O2F3 square pyramid,  a cornercorner with one Mn(1)O2F3 trigonal bipyramid,  a cornercorner with one Mn(6)O3F2 trigonal bipyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(5)O2F3 square pyramid, and  an edgeedge with one Mn(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-42°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(5), one F(6), and one F(7) atom to form distorted MnO2F3 trigonal bipyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Ca(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids, edges with two equivalent Ca(1)O3F3 octahedra,  an edgeedge with one Mn(3)O2F3 square pyramid, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-60°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one F(2), one F(3), and one F(4) atom to form distorted MnO2F3 square pyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-68°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(5), one F(2), one F(4), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(5)O2F3 square pyramid, and  an edgeedge with one Mn(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-60°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form MnO2F3 square pyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Ca(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(4), one F(3), and one F(6) atom to form MnO3F2 trigonal bipyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(3)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 37-68°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom to form corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Ca(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OCaMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Mn(4) atom.
CaMn6O5F7 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(7) atom to form CaO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra,  a cornercorner with one Mn(3)O2F3 square pyramid,  a cornercorner with one Mn(5)O2F3 square pyramid,  a cornercorner with one Mn(1)O2F3 trigonal bipyramid,  a cornercorner with one Mn(6)O3F2 trigonal bipyramid, edges with two equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(5)O2F3 square pyramid, and  an edgeedge with one Mn(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-42°. The Ca(1)-O(1) bond length is 2.27 Å. The Ca(1)-O(3) bond length is 2.38 Å. The Ca(1)-O(5) bond length is 2.39 Å. The Ca(1)-F(1) bond length is 2.27 Å. The Ca(1)-F(5) bond length is 2.27 Å. The Ca(1)-F(7) bond length is 2.50 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(5), one F(6), and one F(7) atom to form distorted MnO2F3 trigonal bipyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Ca(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Mn(1)-O(1) bond length is 2.12 Å. The Mn(1)-O(4) bond length is 2.07 Å. The Mn(1)-F(5) bond length is 2.14 Å. The Mn(1)-F(6) bond length is 2.11 Å. The Mn(1)-F(7) bond length is 2.26 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids, edges with two equivalent Ca(1)O3F3 octahedra,  an edgeedge with one Mn(3)O2F3 square pyramid, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-60°. The Mn(2)-O(1) bond length is 2.09 Å. The Mn(2)-O(2) bond length is 2.04 Å. The Mn(2)-O(3) bond length is 2.17 Å. The Mn(2)-F(1) bond length is 2.69 Å. The Mn(2)-F(4) bond length is 2.18 Å. The Mn(2)-F(5) bond length is 2.25 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one F(2), one F(3), and one F(4) atom to form distorted MnO2F3 square pyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-68°. The Mn(3)-O(1) bond length is 2.03 Å. The Mn(3)-O(4) bond length is 2.02 Å. The Mn(3)-F(2) bond length is 2.09 Å. The Mn(3)-F(3) bond length is 2.30 Å. The Mn(3)-F(4) bond length is 2.20 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(5), one F(2), one F(4), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(5)O2F3 square pyramid, and  an edgeedge with one Mn(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-60°. The Mn(4)-O(2) bond length is 1.87 Å. The Mn(4)-O(5) bond length is 1.91 Å. The Mn(4)-F(2) bond length is 2.28 Å. The Mn(4)-F(4) bond length is 2.00 Å. The Mn(4)-F(6) bond length is 2.26 Å. The Mn(4)-F(7) bond length is 2.01 Å. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form MnO2F3 square pyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O2F3 square pyramids, corners with two equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Ca(1)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Mn(5)-O(3) bond length is 1.93 Å. The Mn(5)-O(5) bond length is 1.87 Å. The Mn(5)-F(1) bond length is 1.96 Å. The Mn(5)-F(2) bond length is 2.08 Å. The Mn(5)-F(3) bond length is 2.03 Å. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(4), one F(3), and one F(6) atom to form MnO3F2 trigonal bipyramids that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F3 square pyramids, corners with two equivalent Mn(1)O2F3 trigonal bipyramids,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(3)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 37-68°. The Mn(6)-O(2) bond length is 1.97 Å. The Mn(6)-O(3) bond length is 1.97 Å. The Mn(6)-O(4) bond length is 1.92 Å. The Mn(6)-F(3) bond length is 2.09 Å. The Mn(6)-F(6) bond length is 2.20 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom to form corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Ca(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OCaMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Mn(4) atom.