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DOE OSTI2020

Materials Data on Cu(IO3)2 by Materials Project

Cu(IO3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu(IO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent IO5 square pyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to five O2- atoms to form distorted IO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(IO3)2 by Materials Project

Cd(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.31–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.62 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.58 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Zn(IO3)8 by Materials Project

Mn3Zn(O3I)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.21 Å. In the second Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. In the third Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I+3.50+ sites. In the first I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the sixth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the eighth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(IO3)2 by Materials Project

Co(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Co2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.11–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.88–2.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.59 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.64 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.53 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO3)2 by Materials Project

Mg(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form distorted corner-sharing MgO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.88–2.70 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.64 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.46 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13As3(IO3)4 by Materials Project

Ag13As3(O3I)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Ag–O bond lengths. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four AsO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.68 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.51 Å. The Ag–I bond length is 2.74 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Ag–O bond lengths. There are one shorter (2.95 Å) and one longer (2.98 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.57 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Ag–O bond lengths. Both Ag–I bond lengths are 2.83 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.77 Å. In the eighth Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- and three I1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.08–3.28 Å. There are three 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 AgO4 trigonal pyramid. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one As5+, and one I1- atom. The O–I bond length is 3.63 Å. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to seven Ag1+ and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Environmental remediation with functional aerogels and xerogels

Several different types of aerogel and/or xerogel scaffolds have been demonstrated as effective sorbents for the capture and immobilization of radionuclides in gaseous form [e.g., iodine gas or I2(g), Xe] as well as ionic form (e.g., Ce4+, Cs+, I–, IO3-, Rb+, Sr2+, 99Tc7+, and U6+). These scaffolds have unique properties, which include high specific surface areas, high pore volumes, varieties of pore sizes, and functionalities that provide methods for binding radionuclides through physisorption, chemisorption, or a combination thereof. This combination of properties and functionalities make these types of materials ideal scaffolds for use as sorbents for capturing radionuclides. The primary base materials that will be discussed in this chapter include Ag0-functionalized silica aerogels, Ag+-impregnated aluminosilicate aerogels, Ag0-functionalized aluminosilicate aerogels, metal-impregnated (non-Ag) aluminosilicate aerogels and xerogels, sulfide-based aerogels, and carbon-based aerogel composites. For the capture of I2(g), the materials reported herein show some of the highest iodine loadings ever reported for inorganic sorbents. For the capture of ionic species, these materials also show promise to be some of the next generations of materials for active radionuclide remediation. This progress report will describe how these materials are fabricated, the general properties of these materials, as well as an overview of how they have been used for different applications in environmental remediation of radionuclides.

aerogel, xerogel, iodine, radionuclide remediation↗
DOE OSTI2020

Materials Data on MnZn4(IO3)10 by Materials Project

MnZn4(O3I)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the third Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the sixth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the seventh Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fiftieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are twenty inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the tenth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eleventh I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twelfth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the thirteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fifteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the sixteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventeenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the eighteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the nineteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twentieth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2TeIClO8 by Materials Project

Bi2Te(IO3)O5Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.29–2.66 Å. The Bi–Cl bond length is 2.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.83 Å. There are one shorter (2.80 Å) and one longer (3.39 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.25–2.76 Å. The Bi–Cl bond length is 3.21 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. The I–Cl bond length is 3.01 Å. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi3+ and one I5+ atom.

36 MATERIALS SCIENCE↗