Materials Data on Ho3(NiRu2)2 by Materials Project

doi:10.17188/1732984

Title: Materials Data on Ho3(NiRu2)2 by Materials Project

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Abstract

Ho3(Ru2Ni)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ru and four Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.12 Å. There are a spread of Ho–Ni bond distances ranging from 3.01–3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to seven Ru and five Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.09 Å. There are a spread of Ho–Ni bond distances ranging from 3.00–3.14 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to nine Ru and three equivalent Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.15 Å. There are a spread of Ho–Ni bond distances ranging from 3.02–3.12 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form distorted RuHo6Ni2Ru4 cuboctahedra that share corners with five NiHo6Ni2Ru4 cuboctahedra, corners with thirteen RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224476

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; Ho3(NiRu2)2; Ho-Ni-Ru

OSTI Identifier:: 1732984

DOI:: https://doi.org/10.17188/1732984

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                    The Materials Project. Materials Data on Ho3(NiRu2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732984.

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                    The Materials Project. Materials Data on Ho3(NiRu2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732984

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                    The Materials Project. 2020.  
"Materials Data on Ho3(NiRu2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732984.  https://www.osti.gov/servlets/purl/1732984. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732984,

  title        = {Materials Data on Ho3(NiRu2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho3(Ru2Ni)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ru and four Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.12 Å. There are a spread of Ho–Ni bond distances ranging from 3.01–3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to seven Ru and five Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.09 Å. There are a spread of Ho–Ni bond distances ranging from 3.00–3.14 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to nine Ru and three equivalent Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.15 Å. There are a spread of Ho–Ni bond distances ranging from 3.02–3.12 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form distorted RuHo6Ni2Ru4 cuboctahedra that share corners with five NiHo6Ni2Ru4 cuboctahedra, corners with thirteen RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.61–2.67 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Ru–Ni bond lengths. In the second Ru site, Ru is bonded to six Ho, three Ru, and three Ni atoms to form RuHo6Ni3Ru3 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni3Ru3 cuboctahedra, faces with nine RuHo6Ni2Ru4 cuboctahedra, and faces with nine NiHo6Ni2Ru4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) Ru–Ru bond lengths. There are two shorter (2.62 Å) and one longer (2.66 Å) Ru–Ni bond lengths. In the third Ru site, Ru is bonded to six equivalent Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six equivalent NiHo6Ru6 cuboctahedra, and faces with twelve RuHo6Ni2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.60 Å. Both Ru–Ni bond lengths are 2.63 Å. In the fourth Ru site, Ru is bonded to six Ho, two equivalent Ru, and four Ni atoms to form RuHo6Ni4Ru2 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni2Ru4 cuboctahedra, faces with eight RuHo6Ni2Ru4 cuboctahedra, and faces with ten NiHo6Ni2Ru4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ru–Ni bond lengths. In the fifth Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni4Ru2 cuboctahedra, faces with seven NiHo6Ni2Ru4 cuboctahedra, and faces with eleven RuHo6Ni2Ru4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.64 Å) Ru–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, faces with four equivalent NiHo6Ni2Ru4 cuboctahedra, and faces with fourteen RuHo6Ni2Ru4 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to six Ho and six Ru atoms to form NiHo6Ru6 cuboctahedra that share corners with eight NiHo6Ni2Ru4 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, a faceface with one NiHo6Ni2Ru4 cuboctahedra, and faces with seventeen RuHo6Ni2Ru4 cuboctahedra. In the third Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with eight NiHo6Ru6 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra.},

  doi          = {10.17188/1732984},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732984

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