DOI: 10.17188/1288076
title: Materials Data on Ca2Al4Si8H14O31 by Materials Project

description: (Ca2Al4Si8H13O30)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Ca2Al4Si8H13O30 framework. In the Ca2Al4Si8H13O30 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiHO3 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share edges with two SiHO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.15 Å. In the fourth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.71–1.92 Å. There are eight inequivalent Si4+ sites. In the first 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 1.59–1.79 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO5 trigonal bipyramid and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the third Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one SiHO3 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. The Si–H bond length is 1.47 Å. There is two shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.86 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form edge-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.68–1.96 Å. There are thirteen inequivalent H1+ sites. In the 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 second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 1.51 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Al3+, and one O2- atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one H1+ 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 an L-shaped geometry to one Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.