Title: Materials Data on Sr5La5Cu(NiO5)4 by Materials Project

Abstract

Sr5La5Cu(NiO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the second La3+more » site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.85 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Cu–O bond distances ranging from 1.93–2.25 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the third O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the fourth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the fifth O2- site, O2- is bonded to three Sr2+, two La3+, and one Cu1+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the sixth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the seventh O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+3.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the tenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the eleventh O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the twelfth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the thirteenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the fifteenth O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventeenth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the eighteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the nineteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu1+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the twentieth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°.« less

Authors:

The Materials Project

Publication Date:

2020-06-05

Other Number(s):

mp-690554

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; Sr5La5Cu(NiO5)4; Cu-La-Ni-O-Sr

OSTI Identifier:

1284531

DOI:

https://doi.org/10.17188/1284531