Materials Data on NaZnAsO4 by Materials Project
NaZnAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.37–2.88 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six AsO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.98 Å) and two longer (1.99 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 two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–71°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom.