DOI: 10.17188/1282857
title: Materials Data on Y3TaO7 by Materials Project

description: Y3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first 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 2.15–2.80 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 2.17–2.71 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.82 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.17–2.41 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ta–O bond distances ranging from 1.88–2.32 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom.