Materials Data on Nb3(CrSi)8 by Materials Project

doi:10.17188/1726829

Title: Materials Data on Nb3(CrSi)8 by Materials Project

Dataset
Other Related Research

Abstract

Nb3(CrSi)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with seven NbSi7 pentagonal bipyramids, corners with two equivalent CrSi6 pentagonal pyramids, an edgeedge with one NbSi7 pentagonal bipyramid, edges with two equivalent CrSi6 pentagonal pyramids, and faces with two equivalent CrSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.57–2.68 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with four NbSi7 pentagonal bipyramids, corners with four CrSi6 pentagonal pyramids, edges with three NbSi7 pentagonal bipyramids, faces with two equivalent NbSi7 pentagonal bipyramids, and faces with two equivalent CrSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.52–2.68 Å. In the third Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with seven NbSi7 pentagonal bipyramids, edges with three equivalent CrSi6 pentagonal pyramids, faces with two equivalent NbSi7 pentagonal bipyramids, and a faceface with one CrSi6 pentagonal pyramid. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198196

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; Nb3(CrSi)8; Cr-Nb-Si

OSTI Identifier:: 1726829

DOI:: https://doi.org/10.17188/1726829

Citation Formats


                    The Materials Project. Materials Data on Nb3(CrSi)8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1726829.

Copy to clipboard


                    The Materials Project. Materials Data on Nb3(CrSi)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726829

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Nb3(CrSi)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726829.  https://www.osti.gov/servlets/purl/1726829. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1726829,

  title        = {Materials Data on Nb3(CrSi)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3(CrSi)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with seven NbSi7 pentagonal bipyramids, corners with two equivalent CrSi6 pentagonal pyramids, an edgeedge with one NbSi7 pentagonal bipyramid, edges with two equivalent CrSi6 pentagonal pyramids, and faces with two equivalent CrSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.57–2.68 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with four NbSi7 pentagonal bipyramids, corners with four CrSi6 pentagonal pyramids, edges with three NbSi7 pentagonal bipyramids, faces with two equivalent NbSi7 pentagonal bipyramids, and faces with two equivalent CrSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.52–2.68 Å. In the third Nb2+ site, Nb2+ is bonded to seven Si3- atoms to form NbSi7 pentagonal bipyramids that share corners with seven NbSi7 pentagonal bipyramids, edges with three equivalent CrSi6 pentagonal pyramids, faces with two equivalent NbSi7 pentagonal bipyramids, and a faceface with one CrSi6 pentagonal pyramid. There are a spread of Nb–Si bond distances ranging from 2.64–2.74 Å. There are six inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a 7-coordinate geometry to one Cr+2.25+ and six Si3- atoms. The Cr–Cr bond length is 2.56 Å. There are a spread of Cr–Si bond distances ranging from 2.37–2.75 Å. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 7-coordinate geometry to one Cr+2.25+ and six Si3- atoms. There are a spread of Cr–Si bond distances ranging from 2.45–2.72 Å. In the third Cr+2.25+ site, Cr+2.25+ is bonded to six Si3- atoms to form CrSi6 pentagonal pyramids that share corners with three equivalent NbSi7 pentagonal bipyramids, corners with three CrSi6 pentagonal pyramids, edges with three equivalent NbSi7 pentagonal bipyramids, an edgeedge with one CrSi6 pentagonal pyramid, and faces with two equivalent NbSi7 pentagonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.36–2.58 Å. In the fourth Cr+2.25+ site, Cr+2.25+ is bonded in a 7-coordinate geometry to two equivalent Cr+2.25+ and five Si3- atoms. There are one shorter (2.33 Å) and one longer (2.49 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.43–2.48 Å. In the fifth Cr+2.25+ site, Cr+2.25+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.25+ and six Si3- atoms. There are one shorter (2.32 Å) and one longer (2.50 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.50–2.57 Å. In the sixth Cr+2.25+ site, Cr+2.25+ is bonded to six Si3- atoms to form CrSi6 pentagonal pyramids that share corners with three NbSi7 pentagonal bipyramids, corners with three CrSi6 pentagonal pyramids, edges with two equivalent NbSi7 pentagonal bipyramids, an edgeedge with one CrSi6 pentagonal pyramid, and faces with three NbSi7 pentagonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.38–2.58 Å. There are seven inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 10-coordinate geometry to two Nb2+ and eight Cr+2.25+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.25+ atoms. In the third Si3- site, Si3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Cr+2.25+ atoms. In the fourth Si3- site, Si3- is bonded in a 9-coordinate geometry to three Nb2+, four Cr+2.25+, and two equivalent Si3- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si3- site, Si3- is bonded in a 9-coordinate geometry to four Nb2+ and five Cr+2.25+ atoms. In the sixth Si3- site, Si3- is bonded in a 8-coordinate geometry to two Nb2+ and six Cr+2.25+ atoms. In the seventh Si3- site, Si3- is bonded in a 8-coordinate geometry to two Nb2+ and six Cr+2.25+ atoms.},

  doi          = {10.17188/1726829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1726829

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ta3(CrSi)8 by Materials Project

Dataset The Materials Project

Ta3(CrSi)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si4- atoms to form TaSi7 pentagonal bipyramids that share corners with seven TaSi7 pentagonal bipyramids, corners with two equivalent CrSi6 pentagonal pyramids, an edgeedge with one TaSi7 pentagonal bipyramid, edges with two equivalent CrSi6 pentagonal pyramids, and faces with two equivalent CrSi6 pentagonal pyramids. There are a spread of Ta–Si bond distances ranging from 2.57–2.67 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si4- atoms to form TaSi7 pentagonalmore »« less
Materials Data on Nb3(Fe10B3)2 by Materials Project

Dataset The Materials Project

Nb3(Fe10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Nb–Fe bond lengths are 2.50 Å. In the second Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve equivalent Fe atoms. All Nb–Fe bond lengths are 2.63 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Nb and two equivalent B atoms. Both Fe–B bondmore »« less
Materials Data on Nb3(BiS3)2 by Materials Project

Dataset The Materials Project

Nb3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Bi3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry tomore » three equivalent Nb2+ atoms.« less
Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Dataset The Materials Project

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+more »« less
Materials Data on Nb3(CuTe3)2 by Materials Project

Dataset The Materials Project

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bondmore »« less

Similar Records