Materials Data on Na2Sc2P4H12C4O13 by Materials Project

Abstract

Na2Sc2C4P4H12O13 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.