Materials Data on Ho2(Ni2B)5 by Materials Project

doi:10.17188/1274440

Title: Materials Data on Ho2(Ni2B)5 by Materials Project

Abstract

Ho2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.75–3.33 Å. There are a spread of Ho–B bond distances ranging from 2.72–2.85 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.71–3.05 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are two shorter (2.06 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–Bmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-568440

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ho2(Ni2B)5; B-Ho-Ni

OSTI Identifier:: 1274440

DOI:: 10.17188/1274440

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                    The Materials Project. Materials Data on Ho2(Ni2B)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274440.

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                    The Materials Project. Materials Data on Ho2(Ni2B)5 by Materials Project.  United States.  doi:10.17188/1274440.

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                    The Materials Project. 2020.  
"Materials Data on Ho2(Ni2B)5 by Materials Project".  United States.  doi:10.17188/1274440.  https://www.osti.gov/servlets/purl/1274440. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274440,

  title        = {Materials Data on Ho2(Ni2B)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.75–3.33 Å. There are a spread of Ho–B bond distances ranging from 2.72–2.85 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.71–3.05 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are two shorter (2.06 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ho and three B atoms. There are two shorter (2.03 Å) and one longer (2.06 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to three Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.06 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to one Ho, six Ni, and one B atom.},

  doi          = {10.17188/1274440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)