Materials Data on Nd13(B2O13)2 by Materials Project

Abstract

Nd13(B2O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.65 Å. In the second Nd site, Nd is bonded to seven O atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the third Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.56 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.93 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.27–3.11 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the seventh O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the eighth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the ninth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the tenth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the eleventh O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the twelfth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the thirteenth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.