Materials Data on Mo2P3O14 by Materials Project

doi:10.17188/1721898

Title: Materials Data on Mo2P3O14 by Materials Project

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Abstract

Mo2P3O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.21 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form distorted PO4 tetrahedra that sharemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1221571

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; Mo2P3O14; Mo-O-P

OSTI Identifier:: 1721898

DOI:: https://doi.org/10.17188/1721898

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                    The Materials Project. Materials Data on Mo2P3O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721898.

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                    The Materials Project. Materials Data on Mo2P3O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721898

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                    The Materials Project. 2020.  
"Materials Data on Mo2P3O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721898.  https://www.osti.gov/servlets/purl/1721898. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1721898,

  title        = {Materials Data on Mo2P3O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2P3O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.21 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form distorted PO4 tetrahedra that share corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one P atom.},

  doi          = {10.17188/1721898},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721898

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