DOI: 10.17188/1715678
title: Materials Data on Tb3PO7 by Materials Project

description: Tb3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.55 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.86 Å. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.56 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.62 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one TbO7 pentagonal bipyramid, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.24–2.51 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one TbO7 pentagonal bipyramid, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.24–2.50 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.58 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.51 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.53 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TbO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TbO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Tb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tb3+ and one P5+ atom.