Materials Data on Zr7Sb4 by Materials Project

doi:10.17188/1206454

Title: Materials Data on Zr7Sb4 by Materials Project

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Abstract

Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-32967

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; Zr7Sb4; Sb-Zr

OSTI Identifier:: 1206454

DOI:: https://doi.org/10.17188/1206454

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                    The Materials Project. Materials Data on Zr7Sb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206454.

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                    The Materials Project. Materials Data on Zr7Sb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206454

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                    The Materials Project. 2020.  
"Materials Data on Zr7Sb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206454.  https://www.osti.gov/servlets/purl/1206454. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1206454,

  title        = {Materials Data on Zr7Sb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1206454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1206454

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