Materials Data on SrCaMn2O5 by Materials Project

Abstract

SrCaMn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.45 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.33–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.25–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.33–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.99 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.29 Å) and one longer (2.41 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.36–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.27–3.06 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.30 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.29 Å) and one longer (2.45 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.18–2.86 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.22–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.83 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.21–2.85 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.20–2.83 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.21–2.82 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.85 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.46 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.25 Å) and one longer (2.53 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.22 Å) and one longer (2.43 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.14–3.02 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.49 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.45 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.43 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.86 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–3.00 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.02–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.94 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.96 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.07–2.90 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.93 Å. There are thirty-two inequivalent Mn3+ sites. In the first 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 1.88–1.93 Å. In the second 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 1.92–1.96 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 1.85–1.90 Å. In the fourth 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 1.91–1.95 Å. 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 1.88–1.94 Å. In the sixth 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 1.91–1.97 Å. In the seventh 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 1.86–1.90 Å. In the eighth 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 1.92–1.94 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. In the tenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.65 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.63 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.46 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.37 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.64 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.54 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.63 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.53 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.63 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.51 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.65 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.50 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.60 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.61 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.60 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.55 Å. In the twenty-ninth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.60 Å. In the thirtieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.53 Å. In the thirty-first Mn3+ site, Mn3+ is bonded in a 5-coord