DOE OSTI2020
Na4W5RhO26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.34 Å) and two longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.53 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.43–3.10 Å. In the fifth Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.56 Å. There are five 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 1.76–2.41 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 1.76–2.37 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 1.77–2.38 Å. In the fourth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one RhO5 square pyramid. There are a spread of W–O bond distances ranging from 1.80–2.31 Å. In the fifth 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 1.80–2.23 Å. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share a cornercorner with one WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Rh–O bond distances ranging from 1.76–2.01 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one W atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a single-bond geometry to one Rh atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a linear geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a square pyramidal geometry to five W atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Na atom.