DOE OSTI2020
Y5Mn3(NiO6)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five 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 2.28–2.51 Å. In the second 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 2.26–2.62 Å. In the third 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 2.27–2.69 Å. In the fourth 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 2.24–2.61 Å. In the fifth 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 2.26–2.61 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mn–O bond distances ranging from 1.84–1.99 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form a mixture of distorted edge and corner-sharing OY2MnNi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the fourteenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form a mixture of distorted edge and corner-sharing OY2MnNi tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Mn+3.67+, and one Ni+3.33+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form distorted corner-sharing OY2MnNi tetrahedra. In the seventeenth O2- site, O2- is bonded to two Y3+, one Mn+3.67+, and one Ni+3.33+ atom to form distorted corner-sharing OY2MnNi tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+, one Mn+3.67+, and one Ni+3.33+ atom.