Title: Materials Data on SrTe5O11 by Materials Project

Abstract

SrTeO3(TeO2)4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrTeO3 sheet oriented in the (0, 0, 1) direction and one TeO2 sheet oriented in the (0, 0, 1) direction. In the SrTeO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.54 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Sr–O bond lengths. Te4+ is bonded to four O2- atoms to form distorted corner-sharing TeO4 trigonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded in a distorted water-likemore » geometry to one Sr2+ and one Te4+ atom. In the TeO2 sheet, there are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.83–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.94 Å. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO8 hexagonal bipyramids and edges with two equivalent TeO6 octahedra. There are two shorter (2.17 Å) and four longer (2.41 Å) Te–O bond lengths. In the fifth Te4+ site, Te4+ is bonded to eight O2- atoms to form TeO8 hexagonal bipyramids that share corners with four equivalent TeO6 octahedra and edges with two equivalent TeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Te–O bond distances ranging from 2.26–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Tue Jul 18 00:00:00 EDT 2017

Other Number(s):

mp-676528

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; SrTe5O11; O-Sr-Te

OSTI Identifier:

1283084

DOI:

https://doi.org/10.17188/1283084