Materials Data on YLuTh2(BRh)16 by Materials Project

Abstract

Th2LuY(RhB)16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.20 Å. There are a spread of Th–B bond distances ranging from 3.04–3.19 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.21 Å. There are a spread of Th–B bond distances ranging from 3.04–3.20 Å. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.94–3.19 Å. There are a spread of Lu–B bond distances ranging from 3.04–3.16 Å. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Y–Rh bond distances ranging from 2.96–3.20 Å. There are a spread of Y–B bond distances ranging from 3.04–3.16 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, 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 two equivalent Th, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.30 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, 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 fourth Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are four shorter (2.23 Å) and one longer (2.31 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.26 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å.