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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.46 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.99 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.

36 MATERIALS SCIENCE↗