Title: Materials Data on TaSi2H35(C3N)4 by Materials Project

Abstract

TaSi2H26(C3N)3CH3N(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylamine molecules, two methane molecules, and two TaSi2H26(C3N)3 clusters. In each TaSi2H26(C3N)3 cluster, Ta5+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Ta–N bond distances ranging from 1.53–2.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 1-coordinate geometry to two C3- and one N3- atom. There is one shorter (1.40 Å) and one longer (2.09 Å) Si–C bond length. The Si–N bond length is 2.03 Å. In the second Si4+ site, Si4+ is bonded in a 5-coordinate geometry to three C3-, one N3-, and one H1+ atom. There are a spread of Si–C bond distances ranging from 1.83–2.47 Å. The Si–N bond length is 1.77 Å. The Si–H bond length is 1.90 Å. There are nine inequivalent C3- sites. In the first C3- site, C3- is bonded in a 3-coordinate geometry to one Si4+ and two H1+ atoms. There is one shorter (1.07 Å) and one longer (1.53 Å) C–H bond length. In the second C3- site, C3- is bonded in a 4-coordinate geometry to one N3- andmore » three H1+ atoms. The C–N bond length is 1.65 Å. There are a spread of C–H bond distances ranging from 1.03–1.38 Å. In the third C3- site, C3- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.09–1.40 Å. In the fourth C3- site, C3- is bonded in a distorted rectangular see-saw-like geometry to one N3- and three H1+ atoms. The C–N bond length is 1.41 Å. There are a spread of C–H bond distances ranging from 1.09–1.37 Å. In the fifth C3- site, C3- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.94 Å. There are a spread of C–H bond distances ranging from 0.84–1.34 Å. In the sixth C3- site, C3- is bonded in a 1-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.41 Å. There are a spread of C–H bond distances ranging from 0.82–1.52 Å. In the seventh C3- site, C3- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.95–1.31 Å. In the eighth C3- site, C3- is bonded in a 3-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.04–1.19 Å. In the ninth C3- site, C3- is bonded in a 2-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.09–1.45 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ta5+ and two C3- atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ta5+ and two C3- atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ta5+ and two Si4+ atoms. There are twenty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ and one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.« less

Authors:

The Materials Project

Publication Date:

Tue Oct 22 00:00:00 EDT 2019

Other Number(s):

mp-570584

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; TaSi2H35(C3N)4; C-H-N-Si-Ta

OSTI Identifier:

1275798

DOI:

https://doi.org/10.17188/1275798