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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pd(SeBr3)2 by Materials Project

Pd(SeBr3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Pd(SeBr3)2 ribbon oriented in the (1, 0, 0) direction. Pd4+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Br bond lengths are 2.47 Å. Se2- is bonded in a 5-coordinate geometry to one Pd4+ and four Br atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.14 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to one Pd4+ and two equivalent Se2- atoms. In the second Br site, Br is bonded in a single-bond geometry to one Se2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg3(SeBr3)2 by Materials Project

ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on SeBr3 by Materials Project

SeBr(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Br sheets oriented in the (0, 0, 1) direction and two SeBr sheets oriented in the (0, 0, 1) direction. In each Br sheet, Br is bonded in a square co-planar geometry to four equivalent Br atoms. All Br–Br bond lengths are 2.81 Å. In each SeBr sheet, Se is bonded in a square co-planar geometry to four equivalent Br atoms. All Se–Br bond lengths are 2.81 Å. Br is bonded in a square co-planar geometry to four equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(SeBr3)3 by Materials Project

IrSe3Br8Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four IrSe3Br8 clusters. In each IrSe3Br8 cluster, Ir3+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.37–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ir3+ and four Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.03 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Se–Br bond lengths. There are eight inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(SeBr3)3 by Materials Project

Ir(SeBr2)3(Br)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydrobromic acid molecules and four Ir(SeBr2)3 clusters. In each Ir(SeBr2)3 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ir–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Se–Br bond lengths. There are six inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(SeBr3)3 by Materials Project

IrSe3Br7(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two IrSe3Br7 clusters. In each IrSe3Br7 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.40–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and three Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.00 Å. There are seven inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗