DOE OSTI2020
(Ca2Al4Si4H17O25)2H2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one Ca2Al4Si4H17O25 framework. In the Ca2Al4Si4H17O25 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.51 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.98 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–2.09 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.30 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–2.02 Å. In the sixth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.96 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.79 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.76 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.57 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one O2- atom. The H–O bond length is 1.61 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.77 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted water-like geometry to one Ca2+ and one H1+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.58 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.36 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 2-c