Materials Data on LaP2 by Materials Project

Abstract

LaPP crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.96–3.34 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.94–3.24 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.99–3.18 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.99–3.22 Å. There are eight inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to five La3+ and one P+1.50- atom. The P–P bond length is 2.20 Å. In the second P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.32 Å. In the third P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.23 Å. In the fourth P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.22 Å. In the fifth P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge, face, and corner-sharing PLa5P octahedra. The corner-sharing octahedra tilt angles range from 34–54°. The P–P bond length is 2.22 Å. In the sixth P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.24 Å. In the seventh P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge, face, and corner-sharing PLa5P pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–49°. In the eighth P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge and corner-sharing PLa5P octahedra. The corner-sharing octahedra tilt angles range from 35–52°.