Materials Data on Na2MgZn5(AsO4)6 by Materials Project
Na2MgZn5(AsO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All As–O bond lengths are 1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Zn, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the eighth O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the ninth O site, O is bonded in a 4-coordinate geometry to one Mg, one Zn, and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.