Materials Data on RbNa8(GaP2)3 by Materials Project

Abstract

RbNa8(GaP2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to six P3- atoms to form distorted RbP6 pentagonal pyramids that share corners with two equivalent NaP4 tetrahedra, edges with five NaP4 tetrahedra, and faces with two equivalent RbP6 pentagonal pyramids. There are a spread of Rb–P bond distances ranging from 3.52–3.66 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.90–3.28 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent RbP6 pentagonal pyramids, corners with three NaP4 tetrahedra, edges with three equivalent RbP6 pentagonal pyramids, and edges with two equivalent NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with three NaP4 tetrahedra and edges with two equivalent RbP6 pentagonal pyramids. There are three shorter (2.93 Å) and one longer (3.04 Å) Na–P bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.96–3.24 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Na–P bond distances ranging from 3.30–3.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.31 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.91–3.36 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.95–3.31 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.26–2.33 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.32 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.35 Å) Ga–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the second P3- site, P3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, five Na1+, and two Ga3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ga3+ atom. In the fourth P3- site, P3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the fifth P3- site, P3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms. In the sixth P3- site, P3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms.