Materials Data on Sr10Mn5Zn9(AsO)10 by Materials Project

Abstract

Sr10Mn5Zn9(AsO)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two As+2.80- and four O2- atoms. There are one shorter (3.31 Å) and one longer (3.42 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted L-shaped geometry to two As+2.80- and two O2- atoms. There are one shorter (3.12 Å) and one longer (3.39 Å) Sr–As bond lengths. There are one shorter (2.37 Å) and one longer (2.50 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.19–3.48 Å. There are a spread of Sr–O bond distances ranging from 2.35–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.21 Å. There are a spread of Sr–O bond distances ranging from 2.39–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.42 Å. There are a spread of Sr–O bond distances ranging from 2.40–2.74 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.05–3.51 Å. There are a spread of Sr–O bond distances ranging from 2.42–2.72 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to five As+2.80- and two O2- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.57 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.26 Å) and one longer (3.61 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.37–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.33 Å. There are a spread of Sr–O bond distances ranging from 2.38–2.49 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.05 Å) and one longer (3.27 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.51 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to two As+2.80- and two O2- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Mn–As bond lengths. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.70 Å. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to one As+2.80- and two O2- atoms. The Mn–As bond length is 2.66 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.82 Å. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the fifth Mn2+ site, Mn2+ is bonded in a distorted bent 150 degrees geometry to three As+2.80- and two O2- atoms. There are a spread of Mn–As bond distances ranging from 2.76–3.41 Å. There are one shorter (1.98 Å) and one longer (2.07 Å) Mn–O bond lengths. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one Zn2+ and three As+2.80- atoms. The Zn–Zn bond length is 2.41 Å. There are a spread of Zn–As bond distances ranging from 2.47–2.72 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.46–2.87 Å. The Zn–O bond length is 2.01 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.57–2.68 Å. The Zn–O bond length is 2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.47–2.58 Å. In the fifth Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.45–2.59 Å. In the sixth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.58 Å. In the eighth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.41–2.57 Å. In the ninth Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to one Zn2+, one As+2.80-, and one O2- atom. The Zn–As bond length is 2.55 Å. The Zn–O bond length is 1.98 Å. There are ten inequivalent As+2.80- sites. In the first As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to two Sr2+, two Mn2+, and three Zn2+ atoms. In the second As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, two Zn2+, and one As+2.80- atom. The As–As bond length is 2.60 Å. In the third As+2.80- site, As+2.80- is bonded in a 2-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the fourth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to three Sr2+, two Zn2+, and one As+2.80- atom. In the fifth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to four Sr2+ and three Zn2+ atoms. In the sixth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to three Sr2+ and two Zn2+ atoms. In the seventh As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the eighth As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to three Sr2+, one Mn2+, and two Zn2+ atoms. In the ninth As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the tenth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to one Sr2+ and four Zn2+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Mn2+ atom to form distorted corner-sharing OSr4Mn trigonal bipyramids. In the third O2- site, O2- is bonded to two Sr2+, one Mn2+, and one Zn2+ atom to form corner-sharing OSr2MnZn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share an edgeedge with one OSr3Mn tetrahedra and an edgeedge with one OSr3MnZn trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mn2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded to three Sr2+, one Mn2+, and one Zn2+ atom to form distorted OSr3MnZn trigonal bipyramids that share a cornercorner with one OSr3Mn tetrahedra, a cornercorner with one OSr2MnZn trigonal pyramid, and an edgeedge with one OSr3Mn tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share a cornercorner with one OSr3MnZn trigonal bipyramid and an edgeedge with one OSr3Mn tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn2+ atoms.