Materials Data on Ti(MnP6)2 by Materials Project
TiMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight P+0.67- atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.71 Å. Mn2+ is bonded to six P+0.67- atoms to form MnP6 octahedra that share corners with five PTiP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.33 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.67- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.67- site, P+0.67- is bonded to one Ti4+ and three P+0.67- atoms to form distorted PTiP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.67- site, P+0.67- is bonded to one Ti4+, one Mn2+, and two P+0.67- atoms to form distorted PTiMnP2 tetrahedra that share a cornercorner with one MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The P–P bond length is 2.28 Å. In the fifth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. In the sixth P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.67- 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:
- 1192264
- Report Number(s):
- mp-16977
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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