Materials Data on Na2Gd4NCl9O by Materials Project

Na2Gd4NOCl9 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 to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.99 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.82–3.01 Å. There are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Gd–N bond length is 2.27 Å. The Gd–O bond length is 2.24 Å. There are a spread of Gd–Cl bond distances ranging from 2.85–3.27 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Gd–N bond length is 2.20 Å. The Gd–O bond length is 2.33 Å. There are a spread of Gd–Cl bond distances ranging from 2.81–3.27 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Gd–N bond length is 2.25 Å. The Gd–O bond length is 2.30 Å. There are a spread of Gd–Cl bond distances ranging from 2.75–3.14 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Gd–N bond length is 2.26 Å. The Gd–O bond length is 2.32 Å. There are a spread of Gd–Cl bond distances ranging from 2.79–3.05 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share edges with two equivalent OGd4 tetrahedra. O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share edges with two equivalent NGd4 tetrahedra. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Gd3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Gd3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Gd3+ atoms.