Title: Materials Data on NdH12(NO5)3 by Materials Project

Abstract

NdH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one NdH6(NO4)3 cluster. In the NdH6(NO4)3 cluster, Nd3+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nd–H bond length is 2.27 Å. There are a spread of Nd–O bond distances ranging from 2.02–3.05 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.62 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.06–1.30 Å. In the third N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.10–1.75 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.74 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bondmore » geometry to one O2- atom. The H–O bond length is 0.85 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ and one O2- atom. The H–O bond length is 1.06 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the sixth H1+ site, H1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.50 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+, one N5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom.« less

Publication Date:

2014-02-26

Other Number(s):

mp-504828

DOE Contract Number:  

AC02-05CH11231;

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; crystal structure; H-N-Nd-O; NdH12(NO5)3

OSTI Identifier:

1262080

DOI:

https://doi.org/10.17188/1262080