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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb3IO4 by Materials Project

Sb3O4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.59 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.59 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.57 Å) Sb–I bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.64 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.87 Å) and one longer (3.96 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.90 Å) and one longer (3.94 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.58 Å) and one longer (3.64 Å) O–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3IO4 by Materials Project

Sb3O4I crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.34 Å) and one longer (3.58 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.35 Å) and one longer (3.57 Å) Sb–I bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.67 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.55 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.58–3.87 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.91 Å) and one longer (4.01 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.95 Å) and one longer (4.01 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.56–3.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.66 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3IO4 by Materials Project

Sb3O4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.01 Å) and one longer (2.63 Å) Sb–O bond lengths. The Sb–I bond length is 2.91 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.24 Å. The Sb–I bond length is 2.83 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. The Sb–I bond length is 3.28 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.10 Å. The Sb–I bond length is 3.39 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.15 Å) and one longer (3.49 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.46 Å) and one longer (3.65 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.95 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.59 Å) and one longer (3.91 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two Sb3+ and four O2- atoms.

36 MATERIALS SCIENCE↗