Materials Data on Na3V3H6O7 by Materials Project

Abstract

Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.95 Å) V–O bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and one V+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H+0.67+ atoms.