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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Zn3(AsO)2 by Materials Project

Ba2Zn3(AsO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ba–As bond lengths are 3.45 Å. All Ba–O bond lengths are 2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZn2(AsO4)2 by Materials Project

BaZn2(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with five ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.02 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 two equivalent BaO7 hexagonal pyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnAs2O7 by Materials Project

BaZnAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 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 a cornercorner with one AsO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗