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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PBr5 by Materials Project

PBr5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. P5+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) P–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. The Br–Br bond length is 3.14 Å. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. The Br–Br bond length is 3.05 Å. In the third Br1- site, Br1- is bonded in a see-saw-like geometry to four Br1- atoms. The Br–Br bond length is 3.26 Å. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PBr3 by Materials Project

PBr3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four phosphorus tribromide molecules. P3+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. All P–Br bond lengths are 2.25 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PBr7 by Materials Project

PBr7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four PBr7 ribbons oriented in the (1, 0, 0) direction. P is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) P–Br bond lengths. There are six inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two Br atoms. There are one shorter (2.42 Å) and one longer (2.86 Å) Br–Br bond lengths. In the second Br site, Br is bonded in a single-bond geometry to one Br atom. In the third Br site, Br is bonded in a single-bond geometry to one P atom. In the fourth Br site, Br is bonded in a single-bond geometry to one P and one Br atom. The Br–Br bond length is 3.10 Å. In the fifth Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Br atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗