DOI: 10.17188/1288026
title: Materials Data on Ca3YMn3B4O15 by Materials Project

description: Ca3YMn3B4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.24–2.41 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.24–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.90–2.32 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.91–2.30 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two Y3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OY2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Mn3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Mn3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Mn3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Mn3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Mn3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn3+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.