Materials Data on BeP2 by Materials Project

Abstract

BeP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four P1- atoms to form BeP4 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are a spread of Be–P bond distances ranging from 2.13–2.19 Å. In the second Be2+ site, Be2+ is bonded to four P1- atoms to form BeP4 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are a spread of Be–P bond distances ranging from 2.12–2.19 Å. There are five inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Be2+ and two equivalent P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Be2+ and two equivalent P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the fourth P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. In the fifth P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra.