Materials Data on Na6CuP4(H13O15)2 by Materials Project

Abstract

Na6CuP4(HO2)14(H2)5H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of six hydrogen molecules, two water molecules, and one Na6CuP4(HO2)14 framework. In the Na6CuP4(HO2)14 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.77 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.45 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.92 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one P, and one O atom. The O–O bond length is 1.39 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cu, one P, and one H atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.