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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3As2(HO)16 by Materials Project

Zn3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Zn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAs4(HO2)8 by Materials Project

ZnAs4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZnAs4(HO2)8 sheet oriented in the (0, 0, 1) direction. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.16 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 55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn, one As, and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one As and one H atom. In the third O site, O is bonded in a trigonal planar geometry to one Zn, one As, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one As and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one H atom. In the seventh O site, O is bonded in a water-like geometry to one As and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2AsHO5 by Materials Project

Zn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- 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 four shorter (2.09 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- 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 54–65°. There are a spread of Zn–O bond distances ranging from 2.04–2.06 Å. As5+ is bonded to four O2- 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 57–64°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3As2(H2O3)4 by Materials Project

Zn3As2(H2O3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.72 Å) and one longer (1.75 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2As(HO2)3 by Materials Project

Zn2As(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO6 octahedra, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent ZnO6 octahedra, corners with three AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Zn–O bond distances ranging from 2.00–2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.12 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 ZnO6 octahedra and corners with six ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. 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 three equivalent ZnO6 octahedra and corners with four ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate 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 one Zn2+, one As5+, and one H1+ 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 distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Zn2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗