Materials Data on Cr12As4C3N by Materials Project

Abstract

Cr12C3As4N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Cr–As bond lengths. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.53 Å) Cr–As bond lengths. In the third Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. There are two shorter (2.53 Å) and one longer (2.54 Å) Cr–As bond lengths. In the fourth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted water-like geometry to three equivalent As3- and two equivalent N3- atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Cr–As bond lengths. Both Cr–N bond lengths are 1.98 Å. In the fifth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to two C4- and two equivalent As3- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cr–C bond length. Both Cr–As bond lengths are 2.53 Å. In the sixth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to one C4-, two equivalent As3-, and one N3- atom. The Cr–C bond length is 1.91 Å. Both Cr–As bond lengths are 2.54 Å. The Cr–N bond length is 1.88 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.25+ atoms to form CCr6 octahedra that share a cornercorner with one CCr6 octahedra, a cornercorner with one NCr6 octahedra, and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second C4- site, C4- is bonded to six Cr+2.25+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. N3- is bonded to six Cr+2.25+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 25°.