Materials Data on YU2(BRh)12 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737996· OSTI ID:1737996

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1737996
• Report Number(s): mp-1216402
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Rh-U-Y
YU2(BRh)12
crystal structure