Materials Data on Na6Te(W3O23)2 by Materials Project

Abstract

Na6Te(W3O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.42 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.30 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.99 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two W, and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two W and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two W and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one W atom. In the tenth O site, O is bonded in a linear geometry to one Na and one W atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.31 Å. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.34 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Na and one O atom.