DOI: 10.17188/1285713
title: Materials Data on K6Na2V2S7O30 by Materials Project

description: K6Na2V2S7O30 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.34 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. 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 1.46–1.56 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 1.47–1.57 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom.