Materials Data on Pr2Mo2C3 by Materials Project
Pr2Mo2C3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to five C4- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC5 square pyramids, corners with seven MoC4 trigonal pyramids, an edgeedge with one PrC5 square pyramid, and edges with three MoC4 trigonal pyramids. There are a spread of Pr–C bond distances ranging from 2.59–2.83 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with five equivalent PrC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, an edgeedge with one PrC5 square pyramid, and edges with two MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.01–2.11 Å. In the second Mo3+ site, Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with two equivalent PrC5 square pyramids, corners with five MoC4 trigonal pyramids, edges with two equivalent PrC5 square pyramids, and an edgeedge with one MoC4 trigonal pyramid. There are a spread of Mo–C bond distances ranging from 2.06–2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four Pr3+ and two Mo3+ atoms to form CPr4Mo2 octahedra that share corners with eight CPr3Mo3 octahedra, an edgeedge with one CPr4Mo2 octahedra, and a faceface with one CPr3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 38–78°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three Pr3+ and three Mo3+ atoms. In the third C4- site, C4- is bonded to three Pr3+ and three Mo3+ atoms to form CPr3Mo3 octahedra that share corners with six equivalent CPr4Mo2 octahedra, edges with two equivalent CPr3Mo3 octahedra, and a faceface with one CPr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 38–63°.