Materials Data on ZrTiRh by Materials Project

doi:10.17188/1652929

Title: Materials Data on ZrTiRh by Materials Project

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Abstract

ZrTiRh crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.29 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. The Zr–Zr bond length is 3.45 Å. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. There are one shorter (3.19 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1215246

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; ZrTiRh; Rh-Ti-Zr

OSTI Identifier:: 1652929

DOI:: https://doi.org/10.17188/1652929

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                    The Materials Project. Materials Data on ZrTiRh by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652929.

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                    The Materials Project. Materials Data on ZrTiRh by Materials Project.  United States.  doi:https://doi.org/10.17188/1652929

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                    The Materials Project. 2019.  
"Materials Data on ZrTiRh by Materials Project".  United States.  doi:https://doi.org/10.17188/1652929.  https://www.osti.gov/servlets/purl/1652929. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652929,

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

  author       = {The Materials Project},

  abstractNote = {ZrTiRh crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.29 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. The Zr–Zr bond length is 3.45 Å. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. There are one shorter (3.19 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. The Zr–Zr bond length is 3.15 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.59–2.67 Å. In the second Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.63 Å. In the third Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.78 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Rh atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Rh–Rh bond lengths.},

  doi          = {10.17188/1652929},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652929

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