Materials Data on SrH6Cl2O11 by Materials Project

doi:10.17188/1722101

Title: Materials Data on SrH6Cl2O11 by Materials Project

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Abstract

SrH6O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1205011

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; SrH6Cl2O11; Cl-H-O-Sr

OSTI Identifier:: 1722101

DOI:: https://doi.org/10.17188/1722101

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                    The Materials Project. Materials Data on SrH6Cl2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722101.

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                    The Materials Project. Materials Data on SrH6Cl2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722101

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                    The Materials Project. 2020.  
"Materials Data on SrH6Cl2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722101.  https://www.osti.gov/servlets/purl/1722101. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1722101,

  title        = {Materials Data on SrH6Cl2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrH6O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the twenty-first O site, O is bonded in a linear geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.},

  doi          = {10.17188/1722101},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722101

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