Materials Data on Na4CuTe2O29 by Materials Project

Abstract

Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.