Materials Data on Na7V(W3O19)2 by Materials Project

Abstract

Na7V(W3O19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 2.24–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth 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 2.22–2.95 Å. In the fifth 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 2.29–2.86 Å. In the sixth 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 2.29–2.88 Å. In the seventh 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 2.34–2.56 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.32 Å. There are six inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. In the second W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one NaO5 square pyramid and edges with two WO6 octahedra. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. In the third W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.77–2.20 Å. In the fourth 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 1.79–2.21 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 1.78–2.22 Å. In the sixth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one V and two W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one V, and one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a trigonal pyramidal geometry to one V and three W atoms. In the fourteenth O site, O is bonded in a water-like geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a T-shaped geometry to two Na and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to one Na, one V, and three W atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one W atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one W atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two W atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Na and one W atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two W atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the thirty-sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom.