DOE OSTI2020
Ca12Mn8Si7(H5O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.65 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two H and six O atoms. There are one shorter (2.45 Å) and one longer (2.74 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. In the fifth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.43 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.48 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.47 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.53 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.46 Å. In the eleventh Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.75 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.67–1.80 Å. In the second Mn site, Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the third Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.03 Å. In the fourth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with two SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–1.96 Å. In the fifth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.51 Å. In the sixth Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.99 Å. In the seventh Mn site, Mn is bonded to four O atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.12 Å. In the eighth Mn site, Mn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.76 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.56 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca, one Mn, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Mn and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ca, one Mn, and one H atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca, one Si, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one Mn atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one Mn atom. In the fourteenth O site, O is bonded to two Ca, one Mn, and one Si atom to form distorted edge-sharing OCa2MnSi trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mn, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Si atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Si atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the thirty-fifth O site, O is bonded to two Ca, one Si, and one H atom to form distorted corner-sharing OCa2SiH trigonal pyramids. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one H atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Mn, and one Si atom. In the fortieth O site, O is bonded to three Ca and one Mn atom to form distorted corner-sharing OCa3Mn tetrahedra. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. I