Materials Data on NaVZnO4 by Materials Project
NaVZnO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.95 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (3.01 Å) Na–O bond lengths. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four VO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four VO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.98 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V5+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one V5+, and one Zn2+ atom.