Title: Materials Data on MgB2H42C26(N7O3)2 by Materials Project

Abstract

MgC18H42(NO)6(B(CN)4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B(CN)4 clusters and one MgC18H42(NO)6 cluster. In each B(CN)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. All B–C bond lengths are 1.59 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one B and one N atom. The C–N bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one B and one N atom. The C–N bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one B and one N atom. The C–N bond length is 1.17 Å. In the fourth C site, C is bonded in a linear geometry to one B and one N atom. The C–N bond length is 1.17 Å. There are three inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one C atom. In the second N site, N is bonded in a single-bond geometry to one C atom. In the third N site, N is bondedmore » in a single-bond geometry to one C atom. In the MgC18H42(NO)6 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. There are nine inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N, one H, and one O atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N, one H, and one O atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the fifth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C site, C is bonded in a trigonal planar geometry to one N, one H, and one O atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. In the eighth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three C atoms. In the second N site, N is bonded in a trigonal planar geometry to three C atoms. In the third N site, N is bonded in a trigonal planar geometry to three C atoms. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1199767

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; MgB2H42C26(N7O3)2; B-C-H-Mg-N-O

OSTI Identifier:

1727241

DOI:

https://doi.org/10.17188/1727241