Materials Data on Ho7Ru2C11 by Materials Project

doi:10.17188/1653748

Title: Materials Data on Ho7Ru2C11 by Materials Project

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Abstract

Ho7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+2.55- atoms to form HoC6 octahedra that share corners with four CHo4RuC octahedra and edges with two equivalent HoC6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ho–C bond distances ranging from 2.45–2.60 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.48–2.72 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.36–2.73 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.46–2.58 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.94 Å) and two longer (2.14 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212223

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; Ho7Ru2C11; C-Ho-Ru

OSTI Identifier:: 1653748

DOI:: https://doi.org/10.17188/1653748

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                    The Materials Project. Materials Data on Ho7Ru2C11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653748.

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                    The Materials Project. Materials Data on Ho7Ru2C11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653748

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                    The Materials Project. 2019.  
"Materials Data on Ho7Ru2C11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653748.  https://www.osti.gov/servlets/purl/1653748. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1653748,

  title        = {Materials Data on Ho7Ru2C11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+2.55- atoms to form HoC6 octahedra that share corners with four CHo4RuC octahedra and edges with two equivalent HoC6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ho–C bond distances ranging from 2.45–2.60 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.48–2.72 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.36–2.73 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.46–2.58 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.94 Å) and two longer (2.14 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.99 Å) and two longer (2.68 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Ho3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the second C+2.55- site, C+2.55- is bonded to four Ho3+ and two equivalent Ru+3.50+ atoms to form CHo4Ru2 octahedra that share corners with six CHo4RuC octahedra and edges with two equivalent CHo4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. In the third C+2.55- site, C+2.55- is bonded to four Ho3+, one Ru+3.50+, and one C+2.55- atom to form CHo4RuC octahedra that share a cornercorner with one HoC6 octahedra, corners with seven CHo4Ru2 octahedra, and edges with three CHo4RuC octahedra. The corner-sharing octahedra tilt angles range from 0–73°. The C–C bond length is 1.30 Å. In the fourth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Ho3+ and one C+2.55- atom. In the fifth C+2.55- site, C+2.55- is bonded to five Ho3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CHo5C octahedra. The corner-sharing octahedra tilt angles range from 15–69°. The C–C bond length is 1.37 Å. In the sixth C+2.55- site, C+2.55- is bonded to four equivalent Ho3+, one Ru+3.50+, and one C+2.55- atom to form distorted CHo4RuC octahedra that share corners with two equivalent HoC6 octahedra, corners with six CHo4Ru2 octahedra, and edges with four CHo5C octahedra. The corner-sharing octahedra tilt angles range from 15–53°. In the seventh C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Ho3+, one Ru+3.50+, and one C+2.55- atom.},

  doi          = {10.17188/1653748},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1653748

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