Materials Data on Na2ZrCd(CO3)8 by Materials Project

doi:10.17188/1699769

Title: Materials Data on Na2ZrCd(CO3)8 by Materials Project

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Abstract

Na2ZrCd(C2O5)4(O2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of twelve water molecules and one Na2ZrCd(C2O5)4 framework. In the Na2ZrCd(C2O5)4 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.66 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.53 Å) and four longer (2.67 Å) Na–O bond lengths. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. Cd is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Cd–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms.more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1212421

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cd-Na-O-Zr; Na2ZrCd(CO3)8; crystal structure

OSTI Identifier:: 1699769

DOI:: https://doi.org/10.17188/1699769

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                    Materials Data on Na2ZrCd(CO3)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699769.

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                    Materials Data on Na2ZrCd(CO3)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699769

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                    2020.  
"Materials Data on Na2ZrCd(CO3)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699769.  https://www.osti.gov/servlets/purl/1699769. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1699769,

  title        = {Materials Data on Na2ZrCd(CO3)8 by Materials Project},

  
  abstractNote = {Na2ZrCd(C2O5)4(O2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of twelve water molecules and one Na2ZrCd(C2O5)4 framework. In the Na2ZrCd(C2O5)4 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.66 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.53 Å) and four longer (2.67 Å) Na–O bond lengths. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. Cd is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Cd–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Cd, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom.},

  doi          = {10.17188/1699769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1699769

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