Materials Data on Sm7BP2O17 by Materials Project

Abstract

Sm7BP2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.27–2.51 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.79 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.69 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.29–2.56 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.92 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are two 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 SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one P5+ atom.