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DOE OSTI · 1757892

Materials Data on Pr2BC by Materials Project

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Abstract

Pr2BC crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pr2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.48 Å) and two longer (2.60 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Pr–B bond lengths. Both Pr–C bond lengths are 2.63 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pr3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Pr3+ and one B3- atom to form distorted edge-sharing CPr5B octahedra.

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36 MATERIALS SCIENCEB-C-Prcrystal structurePr2BC

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2020-09-03. Materials Data on Pr2BC by Materials Project. https://doi.org/10.17188/1757892

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36 MATERIALS SCIENCE↗