Materials Data on Ti(MnP6)2 by Materials Project

doi:10.17188/1192264

Title: Materials Data on Ti(MnP6)2 by Materials Project

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Abstract

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 bondedmore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-16977

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mn-P-Ti; Ti(MnP6)2; crystal structure

OSTI Identifier:: 1192264

DOI:: https://doi.org/10.17188/1192264

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                    Materials Data on Ti(MnP6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192264.

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                    Materials Data on Ti(MnP6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192264

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                    2020.  
"Materials Data on Ti(MnP6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192264.  https://www.osti.gov/servlets/purl/1192264. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1192264,

  title        = {Materials Data on Ti(MnP6)2 by Materials Project},

  
  abstractNote = {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.},

  doi          = {10.17188/1192264},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192264

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