Materials Data on Y2SiP4O15 by Materials Project

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

DOI:https://doi.org/10.17188/1351473· OSTI ID:1351473

Y2SiP4O15 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. 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 corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ 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: 1351473
• Report Number(s): mp-1020615
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Si-Y
Y2SiP4O15
crystal structure