Materials Data on Ho3(Si3Ru)4 by Materials Project

doi:10.17188/1740721

Title: Materials Data on Ho3(Si3Ru)4 by Materials Project

Dataset
Other Related Research

Abstract

Ho3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.03 Å) and eight longer (3.09 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form distorted HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent HoSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.23 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent HoSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent HoSi12 cuboctahedra. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199895

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(Si3Ru)4; Ho-Ru-Si

OSTI Identifier:: 1740721

DOI:: https://doi.org/10.17188/1740721

Citation Formats


                    The Materials Project. Materials Data on Ho3(Si3Ru)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740721.

Copy to clipboard


                    The Materials Project. Materials Data on Ho3(Si3Ru)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740721

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ho3(Si3Ru)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740721.  https://www.osti.gov/servlets/purl/1740721. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740721,

  title        = {Materials Data on Ho3(Si3Ru)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.03 Å) and eight longer (3.09 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form distorted HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent HoSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.23 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent HoSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent HoSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.52 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Ru–Si bond distances ranging from 2.32–2.41 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Ho3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Ho3+, three equivalent Ru+3.75+, and four Si2- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms.},

  doi          = {10.17188/1740721},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740721

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Er3(Si3Ru)4 by Materials Project

Dataset The Materials Project

Er3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si2- atoms to form distorted ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent ErSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent ErSi12 cuboctahedra. There are a spread of Er–Si bond distances ranging from 2.97–3.22 Å. In the second Er3+ site, Er3+ is bonded to twelve Si2- atoms to form ErSi12 cuboctahedra that sharemore »« less
Materials Data on Th3(Si3Ru)4 by Materials Project

Dataset The Materials Project

Th3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share corners with four equivalent ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent RuSi7 hexagonal pyramids, and faces with two equivalent RuSi5 trigonal bipyramids. There are a spread of Th–Si bond distances ranging from 3.10–3.17 Å. In the second Th4+ site, Th4+ is bonded to twelve Si2- atoms to form distorted ThSi12 cuboctahedra thatmore »« less
Materials Data on Y3(Si3Ru)4 by Materials Project

Dataset The Materials Project

Y3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si2- atoms to form YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent YSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Y–Si bond distances ranging from 3.03–3.10 Å. In the second Y3+ site, Y3+ is bonded to twelve Si2- atoms to form distorted YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra,more »« less
Materials Data on Tb3(Si3Ru)4 by Materials Project

Dataset The Materials Project

Tb3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent TbSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Tb–Si bond distances ranging from 3.03–3.10 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form distorted TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra,more »« less
Materials Data on Dy3(Si3Ru)4 by Materials Project

Dataset The Materials Project

Dy3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to twelve Si2- atoms to form DySi12 cuboctahedra that share corners with four equivalent DySi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent DySi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Dy–Si bond distances ranging from 3.03–3.10 Å. In the second Dy3+ site, Dy3+ is bonded to twelve Si2- atoms to form distorted DySi12 cuboctahedra that share corners with four equivalent DySi12 cuboctahedra,more »« less

Similar Records