Materials Data on Te2P2O9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716111· OSTI ID:1716111

Te2P2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 four TeO5 square pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. All P–O bond lengths are 1.56 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–2.24 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ 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: 1716111
• Report Number(s): mp-1193939
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Te
Te2P2O9
crystal structure