Materials Data on Na2Nd4NCl9O by Materials Project

Abstract

Na2Nd4NOCl9 crystallizes in the monoclinic P2_1 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 Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.82–3.06 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.31 Å. The Nd–O bond length is 2.36 Å. There are a spread of Nd–Cl bond distances ranging from 2.82–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.34 Å. The Nd–O bond length is 2.31 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.13 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.27 Å. The Nd–O bond length is 2.39 Å. There are a spread of Nd–Cl bond distances ranging from 2.91–3.13 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.32 Å. The Nd–O bond length is 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.84–3.09 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share edges with two equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share edges with two equivalent NNd4 tetrahedra. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.