Title: Materials Data on Sr8Ce5Nd3(CuO12)2 by Materials Project

Abstract

Sr8Nd3Ce5(CuO12)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–3.05 Å. There are five inequivalent Ce+3.80+ sites. In themore » first Ce+3.80+ site, Ce+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.71 Å. In the second Ce+3.80+ site, Ce+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.06–2.52 Å. In the third Ce+3.80+ site, Ce+3.80+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.52 Å. In the fourth Ce+3.80+ site, Ce+3.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.44 Å. In the fifth Ce+3.80+ site, Ce+3.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.16–2.59 Å. Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.93 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ce+3.80+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and one Ce+3.80+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and one Ce+3.80+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one Ce+3.80+ atom to form distorted OSr3Ce trigonal pyramids that share a cornercorner with one OSr3Ce trigonal pyramid and an edgeedge with one OSr2Ce3 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and one Ce+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ce+3.80+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ce+3.80+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ce+3.80+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ce+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Nd3+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Nd3+, and one Ce+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd3+ and two Ce+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two Ce+3.80+, and two equivalent Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Nd3+, and one Ce+3.80+ atom. In the seventeenth O2- site, O2- is bonded to two equivalent Sr2+ and three Ce+3.80+ atoms to form distorted edge-sharing OSr2Ce3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Sr2+, one Nd3+, and one Ce+3.80+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd3+ and two Ce+3.80+ atoms.« less

Publication Date:

2019-01-10

Other Number(s):

mp-1173197

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; Ce-Cu-Nd-O-Sr; Sr8Ce5Nd3(CuO12)2; crystal structure

OSTI Identifier:

1680413

DOI:

https://doi.org/10.17188/1680413