Materials Data on NaAgTe5O14 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753707· OSTI ID:1753707

NaAgTe5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four TeO5 square pyramids and edges with six TeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.91 Å. There are six inequivalent Te+5.20+ sites. In the first Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Te–O bond distances ranging from 1.92–2.45 Å. In the third Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the fourth Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Te–O bond distances ranging from 1.89–2.33 Å. In the fifth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the sixth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+5.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te+5.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Te+5.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.20+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Te+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ 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: 1753707
• Report Number(s): mp-1210534
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Na-O-Te
NaAgTe5O14
crystal structure