Title: Materials Data on Sr6Y2Co3(Cu2O7)3 by Materials Project

Abstract

Sr6Y2Co3(Cu2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.51–2.92 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 2.58–3.04 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 2.48–2.99 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 2.48–2.93 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 2.61–2.99 Å. In the sixth 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 2.52–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the eighth 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 2.52–2.90 Å. In the ninth 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 2.60–3.00 Å. In the tenth 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 2.59–3.01 Å. In the eleventh 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 2.52–2.96 Å. In the twelfth 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 2.47–2.97 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.42 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.42 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.44 Å. There are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.95 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.95 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.92 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.92 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.58 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are four shorter (1.91 Å) and one longer (2.59 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.57 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.56 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.56 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.56 Å. In the tenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.58 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.58 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co4+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two Co4+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co4+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the eighth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the eleventh O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the fifteenth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form distorted OSr2YCu2 square pyramids that share corners with four OSr2YCu2 square pyramids, a cornercorner with one OSr2Co2 tetrahedra, edges with two OSr2YCu2 square pyramids, and a faceface with one OSr2YCu2 square pyramid. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form distorted OSr2YCu2 square pyramids that share corners with four OSr2YCu2 square pyramids, a cornercorner with one OSr2Co2 tetrahedra, edges with two OSr2YCu2 square pyramids, and a faceface with one OSr2YCu2 square pyramid. In the eighteenth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twenty-first O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form distorted OSr2YCu2 square pyramids that share corners with four OSr2YCu2 square pyramids, a cornercorner with one OSr2Co2 tetrahedra, edges with two OSr2YCu2 square pyramids, and a faceface with one OSr2YCu2 square pyramid. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the twenty-third O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form distorted OSr2YCu2 square pyramids that share corners with four OSr2YCu2 square pyramids, a cornercorner with one OSr2Co2 tetrahedra, edges with two OSr2YCu2 square pyramids, and a faceface with one OSr2YCu2 square pyramid. In the twenty-fourth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twenty-fifth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twenty-sixth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2YCu2 square pyramids. In the twenty-ninth O2- site, O2- is bonded to two Sr2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted edge, face, and co« less

Authors:

The Materials Project

Publication Date:

2014-01-23

Other Number(s):

mvc-14467

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; Sr6Y2Co3(Cu2O7)3; Co-Cu-O-Sr-Y

OSTI Identifier:

1319145

DOI:

https://doi.org/10.17188/1319145