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DOE OSTI2020

Materials Data on CsIO3 by Materials Project

CsIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydriodic acid molecule and one CsO3 framework. In the CsO3 framework, Cs1+ is bonded to six equivalent O2- atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIO4 by Materials Project

CsIO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.40 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a distorted linear geometry to one Cs and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIO3 by Materials Project

CsIO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.30–3.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2I4O11 by Materials Project

Cs2O11I4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent I5+ atoms. All O–I bond lengths are 2.15 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 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 five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3IO by Materials Project

Cs3OI crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four equivalent I1- atoms. Both Cs–O bond lengths are 2.86 Å. There are two shorter (4.17 Å) and two longer (4.51 Å) Cs–I bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent ICs12 cuboctahedra, faces with six equivalent ICs12 cuboctahedra, and faces with two equivalent OCs6 octahedra. I1- is bonded to twelve equivalent Cs1+ atoms to form distorted ICs12 cuboctahedra that share corners with six equivalent ICs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent ICs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 15°.

36 MATERIALS SCIENCE↗