Materials Data on Cs3AlP2 by Materials Project
Cs3AlP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first 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 3.69–3.96 Å. In the second 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 3.53–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.67 Å) and one longer (3.71 Å) Cs–P bond lengths. 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 3.58–3.88 Å. In the fifth 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 3.62–3.97 Å. In the sixth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.55–3.76 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Al–P bond distances ranging from 2.28–2.38 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Al–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the fourth P3- site, P3- is bonded in a distorted single-bond geometry to six Cs1+ and one Al3+ atom.