Materials Data on Ba2Al4Si6H14O27 by Materials Project

Abstract

Ba2Al4Si6H14O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.53 Å) and one longer (2.75 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.57–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.69 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.56–3.15 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.96 Å. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Al–H bond length is 1.90 Å. There are a spread of Al–O bond distances ranging from 1.79–1.90 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three H1+ and two O2- atoms to form corner-sharing SiH3O2 trigonal bipyramids. There are a spread of Si–H bond distances ranging from 1.49–1.63 Å. There is one shorter (1.70 Å) and one longer (1.76 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiH3O2 trigonal bipyramid and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.95 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiH2O2 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.58–1.85 Å. In the sixth Si4+ site, Si4+ is bonded to two H1+ and two O2- atoms to form distorted SiH2O2 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. Both Si–H bond lengths are 1.48 Å. There is one shorter (1.62 Å) and one longer (1.80 Å) Si–O bond length. There are fourteen 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 0.99 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 distorted single-bond geometry to one Ba2+ and one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. 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 bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one Si4+ atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Si4+ atom. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.64 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Si4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.34 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 1.35 Å. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom.