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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbSeClO3 by Materials Project

TbSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TbCl2O5 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.40 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Tb–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Se2Cl3O10 by Materials Project

Tb5Se2O10Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb+3.80+ sites. In the first Tb+3.80+ site, Tb+3.80+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.63 Å. The Tb–Cl bond length is 2.86 Å. In the second Tb+3.80+ site, Tb+3.80+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.40 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Tb–Cl bond lengths. In the third Tb+3.80+ site, Tb+3.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.50 Å) Tb–O bond lengths. Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.80+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb+3.80+ and one Se2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Tb+3.80+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Tb+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Tb+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Se2ClO8 by Materials Project

Tb3Se2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.22–2.77 Å. The Tb–Cl bond length is 3.04 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.44 Å. The Tb–Cl bond length is 2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three Tb3+ atoms.

36 MATERIALS SCIENCE↗