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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on W3Br7 by Materials Project

W3Br7 is Copper structured and crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of four W3Br7 clusters. W+2.33+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.55–2.66 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W+2.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(W3Br7)2 by Materials Project

Cd(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CdBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–Br bond distances ranging from 2.64–2.66 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Cd–Br bond lengths are 2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(W3Br7)2 by Materials Project

Ag(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W+2.17+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one AgBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Ag–Br bond lengths are 2.91 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent W+2.17+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one W+2.17+ and one Ag1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W+2.17+ atoms.

36 MATERIALS SCIENCE↗