Materials Data on Nd7V2BO17 by Materials Project

Nd7V2BO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.65 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.93 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent VO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.76 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one V5+ atom. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one V5+ atom. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one V5+ atom.