Materials Data on Na2Nd2B2O7 by Materials Project
Na2Nd2O(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.97 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent Nd3+ sites. In the first 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 2.34–2.57 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 2.35–2.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.