DOI: 10.17188/1296178
title: Materials Data on Na5V12O32 by Materials Project

description: Na5V12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. There are nine inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the second V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.31 Å. In the third V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. In the fourth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.46 Å. In the fifth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.50 Å. In the sixth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.50 Å. In the seventh V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. In the eighth V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. In the ninth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V+4.92+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.92+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.92+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.92+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V+4.92+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V+4.92+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V+4.92+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one V+4.92+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V+4.92+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V+4.92+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V+4.92+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V+4.92+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.92+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two V+4.92+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms.