Materials Data on NaV3Fe2CuO12 by Materials Project

Abstract

NaCuFe2(VO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.92 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of V–O bond distances ranging from 1.66–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.66–1.80 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–61°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V5+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one V5+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu2+ atom.