Materials Data on Mn2MoP12 by Materials Project
MoMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P+0.83- atoms. There are a spread of Mo–P bond distances ranging from 2.49–2.64 Å. Mn2+ is bonded to six P+0.83- atoms to form MnP6 octahedra that share corners with four equivalent PMoP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.29 Å. There are six inequivalent P+0.83- sites. In the first P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.83- atoms. There are one shorter (2.20 Å) and two longer (2.23 Å) P–P bond lengths. In the second P+0.83- site, P+0.83- is bonded to one Mo6+ and three P+0.83- atoms to form distorted PMoP3 tetrahedra that share corners with four equivalent MnP6 octahedra and a cornercorner with one PMoP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and two P+0.83- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and one P+0.83- atom. In the fifth P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and two P+0.83- atoms. In the sixth P+0.83- site, P+0.83- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.83- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193042
- Report Number(s):
- mp-18302
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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