Materials Data on Na2Li2Al3Si3ClO12 by Materials Project

Abstract

Na2Li2Al3Si3O12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.73 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms.