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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PCl3 by Materials Project

PCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four phosphorus trichloride molecules. P3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All P–Cl bond lengths are 2.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfHg4(PCl3)2 by Materials Project

HfHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–Cl bond distances ranging from 2.45–2.50 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent HfCl6 octahedra, an edgeedge with one HfCl6 octahedra, and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.14–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.26–3.52 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.11–3.45 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–P bond lengths. There are one shorter (3.27 Å) and one longer (3.47 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and four Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrHg4(PCl3)2 by Materials Project

ZrHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with six HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Zr–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent ZrCl6 octahedra, an edgeedge with one ZrCl6 octahedra, an edgeedge with one HgP2Cl4 octahedra, and faces with two equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. Both Hg–P bond lengths are 2.47 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. Both Hg–P bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.50 Å. In the third Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra, an edgeedge with one HgP2Cl4 octahedra, and faces with two equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. Both Hg–P bond lengths are 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 3.11–3.43 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. Both Hg–P bond lengths are 2.44 Å. There are one shorter (3.27 Å) and one longer (3.46 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗