Title: Materials Data on Sr3Ca5Mn3(FeO4)5 by Materials Project

Abstract

Sr3Ca5Mn3(FeO4)5 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 three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.66–2.41 Å. In the third 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 1.70–3.04 Å. In the fourth 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 1.64–3.02 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 1.62–2.99 Å. In the sixth 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 1.66–3.01 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to fourmore » O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–2.85 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 1.92–2.86 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.48 Å. In the tenth 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 1.96–2.90 Å. In the eleventh 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 1.81–2.83 Å. In the twelfth 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 1.94–2.92 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.59–2.17 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.35 Å. In the third 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 1.56–2.26 Å. In the fourth 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 1.56–2.39 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.54–2.19 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.48 Å. In the seventh 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 1.57–3.05 Å. In the eighth 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 1.55–2.54 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 1.54–3.00 Å. In the tenth 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 1.61–2.93 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 1.79–2.41 Å. In the twelfth 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 1.76–2.42 Å. In the thirteenth 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 1.74–2.75 Å. In the fourteenth 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 1.83–2.98 Å. In the fifteenth 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 1.88–2.49 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.75–2.94 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.78 Å. In the eighteenth 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 1.80–2.92 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.73–2.91 Å. In the twentieth 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 1.83–2.92 Å. There are twelve inequivalent Mn3+ sites. In the first 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 2.00–2.72 Å. In the second 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 1.93–2.62 Å. In the third 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 1.91–2.71 Å. In the fourth 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 2.04–2.66 Å. In the fifth 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 1.93–2.59 Å. In the sixth 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 1.99–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.25 Å) Mn–O bond lengths. In the eighth 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 2.00–2.53 Å. In the ninth 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 1.86–2.26 Å. In the tenth 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 1.91–2.59 Å. In the eleventh 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 2.04–2.08 Å. In the twelfth 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 1.99–2.29 Å. There are twenty inequivalent Fe3+ sites. In the first 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 1.98–2.13 Å. In the second 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 1.97–2.05 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth 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 1.97–2.15 Å. In the sixth 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 1.98–2.13 Å. In the seventh 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 1.99–2.21 Å. In the eighth 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 1.99–2.10 Å. In the ninth 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 1.75–2.00 Å. In the tenth 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 1.81–1.98 Å. In the eleventh 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 1.80–1.98 Å. In the twelfth 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 1.81–1.99 Å. In the thirteenth 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 1.75–1.98 Å. In the fourteenth 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 1.90–1.98 Å. In the fifteenth 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 1.78–2.00 Å. In the sixteenth 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 1.79–1.99 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.73 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.98 Å) Fe–O bond length. In the nineteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.94 Å) and one longer (2.71 Å) Fe–O bond lengths. In the twentieth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.48 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.01 Å. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two F« less

Authors:

The Materials Project

Publication Date:

Mon Jun 04 00:00:00 EDT 2018

Other Number(s):

mp-1076482

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; Sr3Ca5Mn3(FeO4)5; Ca-Fe-Mn-O-Sr

OSTI Identifier:

1475932

DOI:

https://doi.org/10.17188/1475932