DOI: 10.17188/1285555
title: Materials Data on Na4VS3O13 by Materials Project

description: Na4VS3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first 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 2.26–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.57 Å. In the third 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 2.31–2.70 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 2.35–2.52 Å. In the fifth 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 2.34–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.03 Å. In the eighth 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 2.34–2.86 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V4+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one V4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one V4+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one V4+ atom.