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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3(AsO3)2 by Materials Project

Zn3(AsO3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.81 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 distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(AsO3)2 by Materials Project

Hg(AsO3)2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent O2- atoms to form HgO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hg–O bond lengths are 2.41 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent HgO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca(AsO3)4 by Materials Project

Na2Ca(AsO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent AsO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.65 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.49 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°. There is two shorter (1.67 Å) and two longer (1.81 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(AsO3)2 by Materials Project

Cd(AsO3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cd–O bond lengths are 2.35 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CdO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ba(AsO3)2 by Materials Project

Ba(AsO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with two equivalent AsO6 octahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.86–1.93 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form edge-sharing AsO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.80 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(AsO3)2 by Materials Project

Na(AsO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent As atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(AsO3)2 by Materials Project

Zn3(AsO3)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 four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (1.99 Å) and one 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 is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two 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 trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(AsO3)2 by Materials Project

CoAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–O bond lengths are 2.16 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(AsO3)2 by Materials Project

NiAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 2.14 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(AsO3)2 by Materials Project

MnAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.25 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AsO3)2 by Materials Project

CaAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.40 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu3(AsO3)4 by Materials Project

K2Cu3(As2O6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.98 Å) and two longer (2.64 Å) Cu–O bond lengths. There are two inequivalent As+4.50+ sites. In the first As+4.50+ site, As+4.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As+4.50+ site, As+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.81 Å) and one longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.33+ and one As+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+ and two As+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sr–O bond lengths are 2.55 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sr–O bond lengths are 2.54 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 pentagonal pyramids and edges with three equivalent AsO6 octahedra. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4MgTiFe2(AsO3)2 by Materials Project

(Fe2As2)(Sr4MgTiO6) crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.46 Å. All Sr–O bond lengths are 2.49 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.22 Å. All Sr–O bond lengths are 2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.24–3.01 Å. Mg2+ is bonded to five O2- atoms to form corner-sharing MgO5 square pyramids. There are four shorter (2.04 Å) and one longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.03 Å) Ti–O bond length. Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.63 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mg2 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Mg2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on AsO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(AsO2)2 by Materials Project

(AsO2)2(AsO3)2Te(AsO2)3As5Te5O8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two AsO2 clusters; one AsO3 cluster; one Te(AsO2)3 ribbon oriented in the (0, 1, 0) direction; and one As5Te5O8 sheet oriented in the (0, 0, 1) direction. In each AsO2 cluster, As5+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the AsO3 cluster, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.86 Å) and one longer (1.89 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.54 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.53 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the Te(AsO2)3 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.83 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. Te2- is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Te–O bond lengths. There are six 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 distorted bent 120 degrees geometry to one As5+ and one Te2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Te2- and one O2- atom. In the As5Te5O8 sheet, there are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.87 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one O2- atom. There are one shorter (2.77 Å) and two longer (2.78 Å) As–Te bond lengths. The As–O bond length is 2.61 Å. In the third As5+ site, As5+ is bonded in a 1-coordinate geometry to three Te2- and three O2- atoms. There are a spread of As–Te bond distances ranging from 2.83–2.94 Å. There are a spread of As–O bond distances ranging from 2.20–2.59 Å. In the fourth As5+ site, As5+ is bonded in a 1-coordinate geometry to one O2- atom. The As–O bond length is 2.50 Å. In the fifth As5+ site, As5+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to one As5+ and two equivalent O2- atoms. There are one shorter (2.42 Å) and one longer (2.62 Å) Te–O bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three As5+ and three O2- atoms. There are a spread of Te–O bond distances ranging from 2.65–3.37 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent As5+ and four O2- atoms. There are a spread of Te–O bond distances ranging from 2.59–3.29 Å. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 2.45–3.14 Å. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one O2- atom. The Te–O bond length is 2.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Te2- and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three As5+, one Te2-, and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two As5+ and one O2- atom. The O–O bond length is 1.38 Å. In the fifth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O trigonal pyramids. In the sixth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The O–O bond length is 1.44 Å. In the eighth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAs4(HO4)3 by Materials Project

Rb(AsO3)2(HAsO2)2HO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two arsonous acid molecules, one water water molecule, and one Rb(AsO3)2 cluster. In the Rb(AsO3)2 cluster, Rb1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Rb–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.34–1.93 Å. In the second As5+ site, As5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.43–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Rb1+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom.

36 MATERIALS SCIENCE↗