Materials Data on NaV2P2(H4O7)2 by Materials Project

Abstract

NaV2P2(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.37 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+4.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+4.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+, one V+4.50+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Na1+, one V+4.50+, and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.