Materials Data on NaNdB6O13 by Materials Project

Abstract

NaNdB6O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.60 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Nd, and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one B atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one B atom.