Materials Data on CaP3H16(NO4)3 by Materials Project

doi:10.17188/1308415

Title: Materials Data on CaP3H16(NO4)3 by Materials Project

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Abstract

CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 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 corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-849799

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; CaP3H16(NO4)3; Ca-H-N-O-P

OSTI Identifier:: 1308415

DOI:: https://doi.org/10.17188/1308415

Citation Formats


                    The Materials Project. Materials Data on CaP3H16(NO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308415.

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                    The Materials Project. Materials Data on CaP3H16(NO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308415

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                    The Materials Project. 2020.  
"Materials Data on CaP3H16(NO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308415.  https://www.osti.gov/servlets/purl/1308415. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1308415,

  title        = {Materials Data on CaP3H16(NO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 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 corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are two 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 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1308415},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1308415

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