Materials Data on Cs3InP2 by Materials Project

Abstract

Cs3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.99 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.48–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.06 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.49–4.23 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–3.78 Å. In the seventh Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted CsP4 tetrahedra that share corners with four InP4 tetrahedra and an edgeedge with one InP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.41–3.79 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.55–3.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.97 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.16 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–4.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one CsP4 tetrahedra, an edgeedge with one CsP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.65–2.71 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CsP4 tetrahedra and edges with two InP4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) In–P bond lengths. In the third 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 2.47–2.61 Å. In the fourth 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 2.48–2.64 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Cs1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to seven Cs1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to six Cs1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the seventh P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.