Materials Data on SrZnP2(HO4)2 by Materials Project

doi:10.17188/1285087

Title: Materials Data on SrZnP2(HO4)2 by Materials Project

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Abstract

SrZnP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrZnP2(HO4)2 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.40 Å. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-697018

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; SrZnP2(HO4)2; H-O-P-Sr-Zn

OSTI Identifier:: 1285087

DOI:: https://doi.org/10.17188/1285087

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                    The Materials Project. Materials Data on SrZnP2(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285087.

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                    The Materials Project. Materials Data on SrZnP2(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285087

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                    The Materials Project. 2020.  
"Materials Data on SrZnP2(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285087.  https://www.osti.gov/servlets/purl/1285087. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1285087,

  title        = {Materials Data on SrZnP2(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrZnP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrZnP2(HO4)2 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.40 Å. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ atom.},

  doi          = {10.17188/1285087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285087

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