Title: Materials Data on Na3Bi2H42C18I9(N2O3)3 by Materials Project

Abstract

(NaC6N2H14O3)3Bi2I9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Bi2I9 clusters and one NaC6N2H14O3 ribbon oriented in the (0, 1, -1) direction. In each Bi2I9 cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six I atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.00–3.30 Å. In the second Bi site, Bi is bonded to six I atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.31 Å. There are nine inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Bi atom. In the second I site, I is bonded in a single-bond geometry to one Bi atom. In the third I site, I is bonded in a single-bond geometry to one Bi atom. In the fourth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the fifth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the sixth I site, I is bonded in an L-shaped geometry to two Bi atoms. Inmore » the seventh I site, I is bonded in a single-bond geometry to one Bi atom. In the eighth I site, I is bonded in a single-bond geometry to one Bi atom. In the ninth I site, I is bonded in a single-bond geometry to one Bi atom. In the NaC6N2H14O3 ribbon, there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na site, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. In the third Na site, Na is bonded to six O atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. In the fourth Na site, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. There are eighteen inequivalent C sites. In the first 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 second 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 1.11 Å. The C–O bond length is 1.25 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 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 fifth 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 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 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 to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth 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 1.11 Å. The C–O bond length is 1.25 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. In the tenth 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 eleventh 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 1.11 Å. The C–O bond length is 1.25 Å. In the twelfth 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 thirteenth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourteenth 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 1.11 Å. The C–O bond length is 1.26 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the eighteenth 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 six 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. In the fourth N site, N is bonded in a trigonal planar geometry to three C atoms. In the fifth N site, N is bonded in a trigonal planar geometry to three C atoms. In the sixth N site, N is bonded in a trigonal planar geometry to three C atoms. There are forty-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. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one C atom. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the seventh O site, O is bonded in an L-shaped geometry to two Na atoms. In the eighth O site, O is bonded in an L-shaped geometry to two Na atoms. In the ninth O site, O is bonded in an L-shaped geometry to two Na atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 17 00:00:00 EST 2014

Other Number(s):

mp-738637

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; Na3Bi2H42C18I9(N2O3)3; Bi-C-H-I-N-Na-O

OSTI Identifier:

1287893

DOI:

https://doi.org/10.17188/1287893