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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PW4Cl11 by Materials Project

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW6Cl17 by Materials Project

W6Cl17P crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two phosphine molecules and two W6Cl17 ribbons oriented in the (1, 0, 0) direction. In each W6Cl17 ribbon, there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.61 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.33–2.45 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.36–2.46 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW4Cl11 by Materials Project

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.60 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.

36 MATERIALS SCIENCE↗