Title: Materials Data on Sr2La14Zn3Cu5O32 by Materials Project

Abstract

Sr2La14Cu5Zn3O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.42–3.02 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 2.45–3.02 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.77 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the fifth La3+ site, La3+ is bondedmore » in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.78 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.82 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.78 Å. In the tenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.80 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.73 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. In the thirteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.80 Å. In the fourteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.78 Å. There are five inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.91–2.46 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Cu–O bond distances ranging from 1.94–2.52 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Zn–O bond distances ranging from 1.95–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Zn–O bond distances ranging from 1.99–2.47 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Zn–O bond distances ranging from 1.95–2.43 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Cu+2.40+ atoms. In the second O2- site, O2- is bonded to four La3+ and one Zn2+ atom to form distorted OLa4Zn square pyramids that share corners with two OSrLa3Cu2 octahedra, corners with two equivalent OLa4Zn square pyramids, and edges with two equivalent OLa4Zn square pyramids. The corner-sharing octahedral tilt angles are 40°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.40+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Cu+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to four La3+ and one Zn2+ atom to form distorted OLa4Zn square pyramids that share corners with two OSrLa3Cu2 octahedra, corners with two equivalent OLa4Zn square pyramids, and edges with two equivalent OLa4Zn square pyramids. The corner-sharing octahedral tilt angles are 39°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.40+ atom. In the eleventh O2- site, O2- is bonded to four La3+, one Cu+2.40+, and one Zn2+ atom to form distorted OLa4ZnCu octahedra that share corners with two equivalent OSrLa3Cu square pyramids, an edgeedge with one OSrLa3Cu square pyramid, and faces with two equivalent OLa4ZnCu octahedra. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+, one Cu+2.40+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu+2.40+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, three La3+, and one Cu+2.40+ atom to form distorted OSrLa3Cu square pyramids that share corners with eight OLa4ZnCu octahedra, corners with two equivalent OSrLa3Cu square pyramids, and edges with two OLa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.40+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with two equivalent OSrLa3Cu2 octahedra, corners with two OSrLa3Cu square pyramids, edges with two equivalent OSrLa3Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twentieth O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with two equivalent OSrLa3Cu2 octahedra, corners with two OSrLa3Cu square pyramids, edges with two equivalent OSrLa3Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twenty-first O2- site, O2- is bonded to four La3+, one Cu+2.40+, and one Zn2+ atom to form distorted OLa4ZnCu octahedra that share corners with two equivalent OSrLa3Cu square pyramids, an edgeedge with one OSrLa3Cu square pyramid, and faces with two equivalent OLa4ZnCu octahedra. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+, one Cu+2.40+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded to two equivalent Sr2+, two La3+, and one Cu+2.40+ atom to form distorted OSr2La2Cu square pyramids that share corners with eight OSrLa3Cu2 octahedra, corners with two equivalent OSr2La2Cu square pyramids, and edges with two OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.40+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two La3+, and one Cu+2.40+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with four OLa4Zn square pyramids, an edgeedge with one OSr2La2Cu square pyramid, and faces with two equivalent OSrLa3Cu2 octahedra. In the twenty-eighth O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with two equivalent OSrLa3Cu2 octahedra, corners with two OSrLa3Cu square pyramids, edges with two equivalent OSrLa3Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twenty-ninth O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with two equivalent OSrLa3Cu2 octahedra, corners with two OSrLa3Cu square pyramids, edges with two equivalent OSrLa3Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu+2.40+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and one Cu+2.40+ atom. In the thirty-second O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.40+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with four OLa4Zn square pyramids, an edgeedge with one OSr2La2Cu square pyramid, and faces with two equivalent OSrLa3Cu2 octahedra.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-695252

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; Sr2La14Zn3Cu5O32; Cu-La-O-Sr-Zn

OSTI Identifier:

1284807

DOI:

https://doi.org/10.17188/1284807