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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three In(IO3)3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InIO5 by Materials Project

InO5I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InO5I sheets oriented in the (0, 0, 1) direction. there are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of In–O bond distances ranging from 2.06–2.46 Å. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.05–2.48 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO4)3 by Materials Project

In(O4I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the second In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.40 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.51 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent I atoms. There are one shorter (1.86 Å) and one longer (2.47 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.36 Å. The O–I bond length is 2.16 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗