Materials Data on Te3P2O11 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207389· OSTI ID:1207389

P2Te3O11 crystallizes in the monoclinic P2_1/c 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 two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.55 Å. In the second 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 two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.92–2.20 Å. In the third 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 1.91–2.21 Å. There are eleven 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 2-coordinate geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 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: 1207389
• Report Number(s): mp-3764
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Te
Te3P2O11
crystal structure