Materials Data on RbZnPO4 by Materials Project
RbZnPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom.