Materials Data on Na5Cu3(PO4)4 by Materials Project

Abstract

Na5Cu3(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Cu+2.33+ and five O2- atoms. The Na–Cu bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.20–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 1.98–2.99 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.70 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.54–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.40 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cu+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.33+, one P5+, and one O2- atom. The O–O bond length is 1.79 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one P5+, and two O2- atoms. The O–O bond length is 1.70 Å.