Materials Data on LiFeP3H8O13 by Materials Project

doi:10.17188/1306127

Title: Materials Data on LiFeP3H8O13 by Materials Project

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Abstract

LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent FeO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent FeO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe2+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.17–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO7 pentagonal bipyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-779204

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiFeP3H8O13; Fe-H-Li-O-P

OSTI Identifier:: 1306127

DOI:: https://doi.org/10.17188/1306127

Citation Formats


                    The Materials Project. Materials Data on LiFeP3H8O13 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1306127.

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                    The Materials Project. Materials Data on LiFeP3H8O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306127

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                    The Materials Project. 2017.  
"Materials Data on LiFeP3H8O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306127.  https://www.osti.gov/servlets/purl/1306127. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1306127,

  title        = {Materials Data on LiFeP3H8O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent FeO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent FeO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe2+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.17–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO7 pentagonal bipyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO7 pentagonal bipyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO7 pentagonal bipyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1306127},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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