Materials Data on Ca3B5W8Cl2O13 by Materials Project

doi:10.17188/1718553

Title: Materials Data on Ca3B5W8Cl2O13 by Materials Project

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Abstract

(W)2Ca3W6B5O13Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four wolfram molecules and one Ca3W6B5O13Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3W6B5O13Cl2 sheet, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. There are six inequivalent W+2.38+ sites. In the first W+2.38+ site, W+2.38+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.16 Å. In the second W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to one O2- and one Cl1- atom. The W–O bond length is 2.00 Å. The W–Cl bond length is 2.59 Å. In the third W+2.38+ site, W+2.38+ is bonded in a water-like geometry to one O2-more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1215119

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; Ca3B5W8Cl2O13; B-Ca-Cl-O-W

OSTI Identifier:: 1718553

DOI:: https://doi.org/10.17188/1718553

Citation Formats


                    The Materials Project. Materials Data on Ca3B5W8Cl2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718553.

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                    The Materials Project. Materials Data on Ca3B5W8Cl2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718553

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                    The Materials Project. 2020.  
"Materials Data on Ca3B5W8Cl2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718553.  https://www.osti.gov/servlets/purl/1718553. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1718553,

  title        = {Materials Data on Ca3B5W8Cl2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(W)2Ca3W6B5O13Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four wolfram molecules and one Ca3W6B5O13Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3W6B5O13Cl2 sheet, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. There are six inequivalent W+2.38+ sites. In the first W+2.38+ site, W+2.38+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.16 Å. In the second W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to one O2- and one Cl1- atom. The W–O bond length is 2.00 Å. The W–Cl bond length is 2.59 Å. In the third W+2.38+ site, W+2.38+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The W–O bond length is 2.09 Å. The W–Cl bond length is 2.53 Å. In the fourth W+2.38+ site, W+2.38+ is bonded in a bent 150 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.05 Å. The W–Cl bond length is 2.45 Å. In the fifth W+2.38+ site, W+2.38+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.01 Å. The W–Cl bond length is 2.53 Å. In the sixth W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are five inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.42 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one B+0.60+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two W+2.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B+0.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one W+2.38+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms.},

  doi          = {10.17188/1718553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1718553

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