DOI: 10.17188/1269479
title: Materials Data on Na3Al2(AsO4)3 by Materials Project

description: Na3Al2(AsO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.39 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and edges with three AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra and edges with three AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of As–O bond distances ranging from 1.67–1.79 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one As5+ atom.