Title: Materials Data on Sr3Ca5Mn7FeO20 by Materials Project

Abstract

Sr3Ca5Mn7FeO20 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 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.79–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.83–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.93–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.86 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distortedmore » single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.68–2.50 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.05 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–3.10 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.65–2.99 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.66–2.99 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.81–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.80–2.70 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.90–2.92 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.79–2.84 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.71–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.85–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.86–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.38 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.36 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.57–2.30 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.38 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.62–3.05 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.47 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.89 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.89 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.59–3.08 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.55–2.95 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.76–1.97 Å. In the fourth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (2.01 Å) Mn–O bond length. In the fifth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–1.97 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the seventh Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eighth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the tenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.56 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.58 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.18 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.51 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.30 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.07 Å) Mn–O bond lengths. In the twenty-second Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.73 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.76 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.61 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.74 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.76 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.72 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.75 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.77–1.98 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the third Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.99 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 1.91 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.91 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 2.00 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.98 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 1.97 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2« less

Authors:

The Materials Project

Publication Date:

Sun Jun 03 00:00:00 EDT 2018

Other Number(s):

mp-1076750

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; Sr3Ca5Mn7FeO20; Ca-Fe-Mn-O-Sr

OSTI Identifier:

1475601

DOI:

https://doi.org/10.17188/1475601