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Title: Materials Data on Ti7Co3N10 by Materials Project

Abstract

Ti7Co3N10 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.10–2.13 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.11–2.14 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6more » pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two CoN6 pentagonal pyramids, and edges with four TiN6 pentagonal pyramids. There are four shorter (2.13 Å) and two longer (2.15 Å) Ti–N bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.13 Å) Ti–N bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are four shorter (2.10 Å) and two longer (2.13 Å) Ti–N bond lengths. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.48 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.06–2.18 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.07–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.71+ and one Co+1.33+ atom. In the fourth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the fifth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids.« less

Publication Date:
Other Number(s):
mp-675585
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; Ti7Co3N10; Co-N-Ti
OSTI Identifier:
1282761
DOI:
https://doi.org/10.17188/1282761

Citation Formats

The Materials Project. Materials Data on Ti7Co3N10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282761.
The Materials Project. Materials Data on Ti7Co3N10 by Materials Project. United States. doi:https://doi.org/10.17188/1282761
The Materials Project. 2020. "Materials Data on Ti7Co3N10 by Materials Project". United States. doi:https://doi.org/10.17188/1282761. https://www.osti.gov/servlets/purl/1282761. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282761,
title = {Materials Data on Ti7Co3N10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti7Co3N10 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.10–2.13 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.11–2.14 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two CoN6 pentagonal pyramids, and edges with four TiN6 pentagonal pyramids. There are four shorter (2.13 Å) and two longer (2.15 Å) Ti–N bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.13 Å) Ti–N bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are four shorter (2.10 Å) and two longer (2.13 Å) Ti–N bond lengths. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.48 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.06–2.18 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.07–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.71+ and one Co+1.33+ atom. In the fourth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the fifth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids.},
doi = {10.17188/1282761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}