Materials Data on Na2V16Mo2O45 by Materials Project

Abstract

Na2V16Mo2O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.39–2.86 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.80 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.99 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.39 Å. In the tenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the eleventh V5+ site, V5+ 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. In the twelfth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the thirteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.26 Å. In the fourteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the fifteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the sixteenth V5+ site, V5+ 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. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.25 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Mo4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V5+ and one Mo4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Mo4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one V5+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-first O2- site, O2- is bonded in a trigonal planar geometry to three V5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.