DOI: 10.17188/1709619
title: Materials Data on Y4ZrMn5O15 by Materials Project

description: Y4ZrMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.68 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZrO7 pentagonal bipyramids, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.37 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.81 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.79 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.57 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.29 Å. In the second Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the sixth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.11 Å. In the tenth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OZrMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, and edges with three OY2ZrMn tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn te