Materials Data on Na8Be3Si9(ClO12)2 by Materials Project

Abstract

Na8Be3Si9(O12Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. The Na–Cl bond length is 2.84 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.84 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 BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. The Na–Cl bond length is 2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. The Na–Cl bond length is 2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. The Na–Cl bond length is 2.71 Å. In the sixth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. The Na–Cl bond length is 2.81 Å. In the seventh Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. The Na–Cl bond length is 2.82 Å. In the eighth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. The Na–Cl bond length is 2.72 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.