Materials Data on Nd2Fe20Mo4N by Materials Project

doi:10.17188/1651424

Title: Materials Data on Nd2Fe20Mo4N by Materials Project

Dataset
Other Related Research

Abstract

Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1220727

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; Nd2Fe20Mo4N; Fe-Mo-N-Nd

OSTI Identifier:: 1651424

DOI:: https://doi.org/10.17188/1651424

Citation Formats


                    The Materials Project. Materials Data on Nd2Fe20Mo4N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651424.

Copy to clipboard


                    The Materials Project. Materials Data on Nd2Fe20Mo4N by Materials Project.  United States.  doi:https://doi.org/10.17188/1651424

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nd2Fe20Mo4N by Materials Project".  United States.  doi:https://doi.org/10.17188/1651424.  https://www.osti.gov/servlets/purl/1651424. Pub date:Fri Jun 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1651424,

  title        = {Materials Data on Nd2Fe20Mo4N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.69 Å. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.70 Å. The Fe–N bond length is 1.92 Å. In the fifth Fe site, Fe is bonded to two Nd, two Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, a cornercorner with one NNd2Fe4 octahedra, edges with four FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and a faceface with one NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Mo2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. The Fe–Fe bond length is 2.40 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1651424},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1651424

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