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Materials Data on NdH12(ClO2)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1704252· OSTI ID:1704252

(NdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two NdH12(O3Cl)2 clusters. In each NdH12(O3Cl)2 cluster, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Nd–O bond lengths. Both Nd–Cl bond lengths are 2.88 Å. There are six inequivalent H1+ sites. In the first 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 second 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 third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Nd3+ atom.

Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1704252
Report Number(s):
mp-1199933
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cl-H-Nd-O
NdH12(ClO2)3
crystal structure