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DOE OSTI · 1745819

Materials Data on Zn11(B4Rh9)2 by Materials Project

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Abstract

Zn11Rh18B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.85 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom.

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36 MATERIALS SCIENCEB-Rh-Zncrystal structureZn11(B4Rh9)2

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2020-05-02. Materials Data on Zn11(B4Rh9)2 by Materials Project. https://doi.org/10.17188/1745819

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36 MATERIALS SCIENCE↗