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DOE OSTI2020

Materials Data on UB2Os3 by Materials Project

UOs3B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to twelve Os2- atoms to form UOs12 cuboctahedra that share corners with twelve equivalent UOs12 cuboctahedra, edges with six equivalent UOs12 cuboctahedra, edges with twelve equivalent BOs6 pentagonal pyramids, faces with two equivalent UOs12 cuboctahedra, and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.15 Å) and eight longer (3.16 Å) U–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. In the second Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. B is bonded to six Os2- atoms to form distorted BOs6 pentagonal pyramids that share corners with six equivalent BOs6 pentagonal pyramids, edges with six equivalent UOs12 cuboctahedra, edges with three equivalent BOs6 pentagonal pyramids, faces with three equivalent UOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UB4Os by Materials Project

UOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. Os2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.41 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Os2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(BOs)4 by Materials Project

U(OsB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. There are a spread of U–Os bond distances ranging from 2.93–3.27 Å. Os+1.50- is bonded in a 5-coordinate geometry to three equivalent U6+ and five equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.16–2.28 Å. B is bonded in a 6-coordinate geometry to five equivalent Os+1.50- and one B atom. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U2B6Os by Materials Project

U2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 2-coordinate geometry to three equivalent Os2- and fourteen B1- atoms. There are a spread of U–Os bond distances ranging from 3.03–3.15 Å. There are a spread of U–B bond distances ranging from 2.61–2.76 Å. In the second U4+ site, U4+ is bonded in a 12-coordinate geometry to one U4+, two equivalent Os2-, and twelve B1- atoms. The U–U bond length is 2.51 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) U–Os bond lengths. There are a spread of U–B bond distances ranging from 2.61–2.71 Å. Os2- is bonded in a 10-coordinate geometry to five U4+ and ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Os2-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the second B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.69 Å) and one longer (1.82 Å) B–B bond length. In the third B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 8-coordinate geometry to six U4+ and two B1- atoms.

36 MATERIALS SCIENCE↗