Materials Data on Nd2Fe20Si2C by Materials Project

doi:10.17188/1652625

Title: Materials Data on Nd2Fe20Si2C by Materials Project

Dataset
Other Related Research

Abstract

Nd2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.10–3.48 Å. The Nd–C bond length is 2.65 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. The Fe–Si bond length is 2.41 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with three FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with three FeNd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–71°. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1220593

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; Nd2Fe20Si2C; C-Fe-Nd-Si

OSTI Identifier:: 1652625

DOI:: https://doi.org/10.17188/1652625

Citation Formats


                    The Materials Project. Materials Data on Nd2Fe20Si2C by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652625.

Copy to clipboard


                    The Materials Project. Materials Data on Nd2Fe20Si2C by Materials Project.  United States.  doi:https://doi.org/10.17188/1652625

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Nd2Fe20Si2C by Materials Project".  United States.  doi:https://doi.org/10.17188/1652625.  https://www.osti.gov/servlets/purl/1652625. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1652625,

  title        = {Materials Data on Nd2Fe20Si2C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.10–3.48 Å. The Nd–C bond length is 2.65 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. The Fe–Si bond length is 2.41 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with three FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, an edgeedge with one CNd2Fe4 octahedra, and faces with three FeNd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–71°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. The Fe–Si bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.41 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two Si atoms. The Fe–Fe bond length is 2.67 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd, ten Fe, and two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. In the eleventh Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, edges with two equivalent CNd2Fe4 octahedra, and faces with four FeNd2Fe10 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, edges with four FeNd2Fe10 cuboctahedra, and faces with two equivalent FeNd2Fe10 cuboctahedra.},

  doi          = {10.17188/1652625},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1652625

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records