Materials Data on Ca3B5Cl2O21 by Materials Project

doi:10.17188/1741635

Title: Materials Data on Ca3B5Cl2O21 by Materials Project

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Abstract

Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201471

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; Ca3B5Cl2O21; B-Ca-Cl-O

OSTI Identifier:: 1741635

DOI:: https://doi.org/10.17188/1741635

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                    The Materials Project. Materials Data on Ca3B5Cl2O21 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741635.

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                    The Materials Project. Materials Data on Ca3B5Cl2O21 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741635

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                    The Materials Project. 2020.  
"Materials Data on Ca3B5Cl2O21 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741635.  https://www.osti.gov/servlets/purl/1741635. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1741635,

  title        = {Materials Data on Ca3B5Cl2O21 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one B, and one O atom. The O–O bond length is 1.56 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.25 Å. The O–Cl bond length is 1.99 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1741635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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