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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AuBr3 by Materials Project

AuBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tribromogold molecules. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–2.52 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–2.54 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuBr by Materials Project

AuBr crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two AuBr ribbons oriented in the (1, 1, 0) direction. Au1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Au–Br bond lengths are 2.49 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuBr by Materials Project

AuBr crystallizes in the tetragonal I4_1/amd space group. The structure is one-dimensional and consists of four AuBr ribbons oriented in the (1, 0, 0) direction. Au1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Au–Br bond lengths are 2.45 Å. Br1- is bonded in a water-like geometry to two equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au3Br by Materials Project

Au3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 3.07 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 2.97 Å. Br1- is bonded to twelve Au+0.33+ atoms to form a mixture of corner, edge, and face-sharing BrAu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au3Br by Materials Project

Au3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33+ and four equivalent Br1- atoms. All Au–Au bond lengths are 2.82 Å. There are two shorter (3.14 Å) and two longer (3.39 Å) Au–Br bond lengths. Br1- is bonded in a 12-coordinate geometry to twelve equivalent Au+0.33+ atoms.

36 MATERIALS SCIENCE↗