Materials Data on Nd13Mg2Si4B8O43 by Materials Project

Abstract

Mg2Nd13B8Si4O43 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are eight inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.66 Å. In the second 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 2.27–2.65 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.66 Å. In the fourth 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 2.27–2.62 Å. In the fifth Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.91 Å. In the sixth Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.71 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 2.35–2.67 Å. In the eighth Nd site, Nd is bonded in a distorted q6 geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.66 Å. There are six 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. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the sixth 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. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two Nd and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and one B atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Nd and one O atom. The O–O bond length is 1.53 Å. In the sixth O site, O is bonded to three Nd and one Si atom to form distorted ONd3Si tetrahedra that share corners with two ONd3Si tetrahedra and a cornercorner with one ONd3O trigonal pyramid. In the seventh O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the ninth O site, O is bonded to three Nd and one Si atom to form distorted corner-sharing ONd3Si tetrahedra. In the tenth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Nd and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the nineteenth O site, O is bonded to three Nd and one Si atom to form a mixture of distorted edge and corner-sharing ONd3Si tetrahedra. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Mg, two Nd, and one B atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Nd and one Si atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Nd and one Si atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Nd and one Si atom. In the twenty-fifth O site, O is bonded to three Nd and one O atom to form distorted corner-sharing ONd3O trigonal pyramids.