Materials Data on Mo12P by Materials Project
PMo12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eleven Mo and one P atom. There are a spread of Mo–Mo bond distances ranging from 2.64–3.19 Å. The Mo–P bond length is 2.65 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.58–3.14 Å. In the third Mo site, Mo is bonded in a 11-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.52–3.07 Å. In the fourth Mo site, Mo is bonded in a 1-coordinate geometry to seven Mo and one P atom. There are a spread of Mo–Mo bond distances ranging from 2.68–2.91 Å. The Mo–P bond length is 2.37 Å. In the fifth Mo site, Mo is bonded in a 1-coordinate geometry to seven Mo and one P atom. There are a spread of Mo–Mo bond distances ranging from 2.71–2.98 Å. The Mo–P bond length is 2.35 Å. In the sixth Mo site, Mo is bonded to eleven Mo and one P atom to form distorted MoMo11P cuboctahedra that share corners with five MoMo11P cuboctahedra, corners with two equivalent PMo6 octahedra, edges with six MoMo11P cuboctahedra, and faces with two equivalent MoMo11P cuboctahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mo–Mo bond distances ranging from 2.60–3.01 Å. The Mo–P bond length is 2.71 Å. In the seventh Mo site, Mo is bonded to eleven Mo and one P atom to form distorted MoMo11P cuboctahedra that share corners with five MoMo11P cuboctahedra, a cornercorner with one PMo6 octahedra, edges with six MoMo11P cuboctahedra, faces with two equivalent MoMo11P cuboctahedra, and a faceface with one PMo6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Mo–Mo bond length is 2.87 Å. The Mo–P bond length is 2.71 Å. In the eighth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Mo atoms. Both Mo–Mo bond lengths are 2.77 Å. There are two inequivalent P sites. In the first P site, P is bonded to six Mo atoms to form PMo6 octahedra that share corners with nine MoMo11P cuboctahedra and faces with three equivalent MoMo11P cuboctahedra. In the second P site, P is bonded in a distorted q6 geometry to nine Mo atoms.