Materials Data on ZrB2Mo3C2 by Materials Project

Abstract

ZrMo3B2C2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr2+ is bonded to five C4- atoms to form ZrC5 square pyramids that share corners with four equivalent ZrC5 square pyramids, edges with four equivalent ZrC5 square pyramids, and edges with four equivalent MoC5 square pyramids. All Zr–C bond lengths are 2.25 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five C4- atoms to form MoC5 square pyramids that share corners with four equivalent MoC5 square pyramids, edges with four equivalent ZrC5 square pyramids, and edges with four equivalent MoC5 square pyramids. There are one shorter (2.15 Å) and four longer (2.25 Å) Mo–C bond lengths. In the second Mo2+ site, Mo2+ is bonded in a single-bond geometry to four equivalent B and one C4- atom. All Mo–B bond lengths are 2.37 Å. The Mo–C bond length is 2.03 Å. In the third Mo2+ site, Mo2+ is bonded in a single-bond geometry to two equivalent B and one C4- atom. Both Mo–B bond lengths are 2.32 Å. The Mo–C bond length is 2.19 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. Both B–B bond lengths are 1.87 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to six Mo2+ and two equivalent B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Zr2+ and five Mo2+ atoms to form a mixture of edge and corner-sharing CZrMo5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to four equivalent Zr2+ and two Mo2+ atoms to form CZr4Mo2 octahedra that share corners with four equivalent CZr4Mo2 octahedra and edges with eight CZrMo5 octahedra. The corner-sharing octahedral tilt angles are 4°.