Materials Data on SrCuP2O7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1190968· OSTI ID:1190968

SrCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.13 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

• 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: 1190968
• Report Number(s): mp-14931
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-P-Sr
SrCuP2O7
crystal structure