Materials Data on Rb3InP2 by Materials Project

Abstract

Rb3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.38–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.39–3.81 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.36–3.84 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.44–3.86 Å. In the sixth Rb1+ site, Rb1+ is bonded to one Rb1+ and four P3- atoms to form distorted RbRbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. The Rb–Rb bond length is 3.78 Å. There are a spread of Rb–P bond distances ranging from 3.41–3.64 Å. In the seventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of Rb–P bond distances ranging from 3.34–3.58 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to one Rb1+ and two P3- atoms. The Rb–Rb bond length is 3.90 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Rb–P bond lengths. In the ninth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.58 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one Rb1+ and five P3- atoms. The Rb–Rb bond length is 3.88 Å. There are a spread of Rb–P bond distances ranging from 3.68–3.85 Å. In the eleventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 tetrahedra that share corners with four InP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, and an edgeedge with one InP4 tetrahedra. There are a spread of Rb–P bond distances ranging from 3.27–3.52 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to three Rb1+ and six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.56–3.88 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.62 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.45–2.62 Å. In the third In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, edges with two InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.65–2.68 Å. In the fourth In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, an edgeedge with one RbP4 tetrahedra, edges with two InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.66–2.73 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to seven Rb1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms.