Title: Materials Data on Zn3Si4(SbO7)2 by Materials Project

Abstract

Zn3Si4(SbO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SbO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Zn–O bond distances ranging from 1.97–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.03 Å) and two longer (2.09 Å) Zn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spreadmore » of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Sb–O bond distances ranging from 2.09–2.59 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent ZnO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+, one Si4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Si4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.« less

Publication Date:

Tue Sep 30 00:00:00 EDT 2014

Other Number(s):

mvc-4472

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; O-Sb-Si-Zn; Zn3Si4(SbO7)2; crystal structure

OSTI Identifier:

1321022

DOI:

https://doi.org/10.17188/1321022