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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2AsO5 by Materials Project

Zn2AsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.25 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2AsO5 by Materials Project

Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2AsO6 by Materials Project

(Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 Å. There are two 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 ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten 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 bent 120 degrees geometry to two Zn atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.

36 MATERIALS SCIENCE↗