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Title: Materials Data on Nb10(SiB)3 by Materials Project

Abstract

Nb10(BSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Nb+2.10+ sites. In the first Nb+2.10+ site, Nb+2.10+ is bonded to two B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.51 Å) and one longer (2.53 Å) Nb–B bond lengths. There are a spread of Nb–Si bond distances ranging from 2.54–2.69 Å. In the second Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form NbSi2B3 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.44 Å) and one longer (2.49 Å) Nb–B bond lengths. Both Nb–Si bond lengths are 2.69 Å. In the third Nb+2.10+ site, Nb+2.10+ is bonded to twomore » equivalent B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. Both Nb–B bond lengths are 2.44 Å. There are one shorter (2.61 Å) and two longer (2.72 Å) Nb–Si bond lengths. In the fourth Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and three Si4- atoms to form distorted NbSi3B3 octahedra that share corners with six equivalent NbSi3B3 octahedra, corners with sixteen NbSi3B2 trigonal bipyramids, and faces with eight NbSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Nb–B bond distances ranging from 2.48–2.57 Å. There are one shorter (2.57 Å) and two longer (2.94 Å) Nb–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. The B–B bond length is 2.06 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one Si4- atom. The B–Si bond length is 2.19 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.10+ atoms.« less

Publication Date:
Other Number(s):
mp-1220752
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb10(SiB)3; B-Nb-Si
OSTI Identifier:
1724740
DOI:
https://doi.org/10.17188/1724740

Citation Formats

The Materials Project. Materials Data on Nb10(SiB)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724740.
The Materials Project. Materials Data on Nb10(SiB)3 by Materials Project. United States. doi:https://doi.org/10.17188/1724740
The Materials Project. 2020. "Materials Data on Nb10(SiB)3 by Materials Project". United States. doi:https://doi.org/10.17188/1724740. https://www.osti.gov/servlets/purl/1724740. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724740,
title = {Materials Data on Nb10(SiB)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb10(BSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Nb+2.10+ sites. In the first Nb+2.10+ site, Nb+2.10+ is bonded to two B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.51 Å) and one longer (2.53 Å) Nb–B bond lengths. There are a spread of Nb–Si bond distances ranging from 2.54–2.69 Å. In the second Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form NbSi2B3 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.44 Å) and one longer (2.49 Å) Nb–B bond lengths. Both Nb–Si bond lengths are 2.69 Å. In the third Nb+2.10+ site, Nb+2.10+ is bonded to two equivalent B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. Both Nb–B bond lengths are 2.44 Å. There are one shorter (2.61 Å) and two longer (2.72 Å) Nb–Si bond lengths. In the fourth Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and three Si4- atoms to form distorted NbSi3B3 octahedra that share corners with six equivalent NbSi3B3 octahedra, corners with sixteen NbSi3B2 trigonal bipyramids, and faces with eight NbSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Nb–B bond distances ranging from 2.48–2.57 Å. There are one shorter (2.57 Å) and two longer (2.94 Å) Nb–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. The B–B bond length is 2.06 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one Si4- atom. The B–Si bond length is 2.19 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.10+ atoms.},
doi = {10.17188/1724740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}