Title: Materials Data on LaH23C4N6(Cl2O5)2 by Materials Project

Abstract

LaC4N6H19(O4Cl)2(H2O)2Cl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight water molecules, and four LaC4N6H19(O4Cl)2 clusters. In each LaC4N6H19(O4Cl)2 cluster, La3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.49–2.63 Å. Both La–Cl bond lengths are 2.99 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to onemore » C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one C4+, and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to one La3+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1212771

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; LaH23C4N6(Cl2O5)2; C-Cl-H-La-N-O

OSTI Identifier:

1679851

DOI:

https://doi.org/10.17188/1679851