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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3(AsO4)2 by Materials Project

Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.26 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.73 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(AsO4)2 by Materials Project

Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 1.99–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AsO2)2 by Materials Project

Zn(AsO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Zn(AsO2)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2As2O7 by Materials Project

Zn2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent ZnO6 pentagonal pyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.30 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent ZnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗