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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiSeClO3 by Materials Project

BiSeO3Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.67 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.05 Å. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSeClO3 by Materials Project

BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗