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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K8Rh3(Br9O5)2 by Materials Project

K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two O2- and seven Br atoms. There are one shorter (3.21 Å) and one longer (3.49 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.29–3.43 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three Br atoms. The K–O bond length is 3.06 Å. There are a spread of K–Br bond distances ranging from 3.34–3.43 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.52 Å) and four longer (2.53 Å) Rh–Br bond lengths. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.49–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.47 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br atom. The O–Br bond length is 1.69 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the second Br site, Br is bonded in a distorted L-shaped geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the sixth Br site, Br is bonded in a trigonal non-coplanar geometry to one Rh4+ and two equivalent O2- atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to two equivalent K1+ and one Rh4+ atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Rh3(Br9O5)2 by Materials Project

K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one O2- and seven Br atoms. The K–O bond length is 3.38 Å. There are a spread of K–Br bond distances ranging from 3.27–3.51 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two O2- and two Br atoms. There are one shorter (3.10 Å) and one longer (3.46 Å) K–O bond lengths. There are one shorter (3.43 Å) and one longer (3.48 Å) K–Br bond lengths. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. All Rh–Br bond lengths are 2.52 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.43–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.65 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two O2- atoms. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the second Br site, Br is bonded in a single-bond geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the sixth Br site, Br is bonded in a single-bond geometry to one Rh4+ atom. In the seventh Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.

36 MATERIALS SCIENCE↗