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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Br2O by Materials Project

OBr2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four bromoether molecules. O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.87 Å) and one longer (1.98 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(Br2O)2 by Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH7(Br2O)3 by Materials Project

SbBr6H2OH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, four water molecules, and four SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.60–2.63 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH4Au(Br2O)2 by Materials Project

NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. 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 2.47–2.49 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAu(Br2O)2 by Materials Project

KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KAu(OBr2)2 ribbons oriented in the (1, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.47 Å) and two longer (2.60 Å) Au–Br bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a bent 120 degrees geometry to one Au1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAu(Br2O)2 by Materials Project

KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) K–O bond lengths. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.46 Å) and two longer (2.59 Å) Au–Br bond lengths. O2- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB24S6(Br2O)12 by Materials Project

Na(SO2)6(BBr)24 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of forty-eight bromoborane molecules and two Na(SO2)6 clusters. In each Na(SO2)6 cluster, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. S+1.17- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.17- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+1.17- atom.

36 MATERIALS SCIENCE↗