Materials Data on Cr12BP3 by Materials Project

Abstract

Cr12BP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.17 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.36 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Cr–P bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.26 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Cr–P bond lengths. In the fifth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.21 Å. The Cr–P bond length is 2.34 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Cr–P bond lengths. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.22 Å. The Cr–P bond length is 2.35 Å. In the ninth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) Cr–B bond lengths. There are one shorter (2.37 Å) and one longer (2.38 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.29–2.33 Å. In the eleventh Cr site, Cr is bonded to one B and three P atoms to form distorted corner-sharing CrBP3 tetrahedra. The Cr–B bond length is 2.20 Å. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the twelfth Cr site, Cr is bonded in a 4-coordinate geometry to one B and three P atoms. The Cr–B bond length is 2.19 Å. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. B is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.