Materials Data on Nd4MgSi4(C2O11)2 by Materials Project
MgNd4Si4(C2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.44 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 2.29–2.91 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 2.27–3.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.20 Å. In the third C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Si4+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Nd3+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.50+ atom.