DOE OSTI2020
Ta6Mn2Zn3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two TaO6 octahedra, corners with four MnO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two TaO6 octahedra, corners with four MnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.02 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, an edgeedge with one ZnO6 octahedra, edges with two MnO6 octahedra, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one ZnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six TaO6 octahedra, edges with two TaO6 octahedra, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.47 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zn–O bond distances ranging from 2.05–2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. There are a spread of Zn–O bond distances ranging from 1.89–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+, one Mn2+, and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ta5+, one Mn2+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ta5+, one Mn2+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ta5+, one Mn2+, and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ta5+, one Mn2+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ta5+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom.