Materials Data on ScP2O7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1301564· OSTI ID:1301564

ScP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1301564
• Report Number(s): mp-773030
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Sc
ScP2O7
crystal structure