Title: Materials Data on Na7(WO3)9 by Materials Project

Abstract

Na7(WO3)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.82 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging frommore » 2.74–2.83 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.84 Å. In the sixth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.83 Å. In the seventh Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. There are nine inequivalent W+5.22+ sites. In the first W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the second W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the third W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.97–2.03 Å. In the fourth W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the fifth W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the sixth W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the seventh W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the eighth W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the ninth W+5.22+ site, W+5.22+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–63°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.22+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with two ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 58–62°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 58–62°. In the sixth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with five ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, edges with six ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–61°. In the seventh O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–61°. In the eighth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with three ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. In the ninth O2- site, O2- is bonded to four Na1+ and two W+5.22+ atoms to form distorted ONa4W2 octahedra that share corners with three ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 61–62°. In the tenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–62°. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.22+ atoms. In the twelfth O2- site, O2- is bonded to four Na1+ and two W+5.22+ atoms to form distorted ONa4W2 octahedra that share corners with three ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the thirteenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with three ONa4W2 octahedra, and a faceface with one ONa3W2 square pyramid. The corner-sharing octahedra tilt angles range from 2–61°. In the fourteenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with three ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with three ONa4W2 octahedra, and a faceface with one ONa3W2 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. In the seventeenth O2- site, O2- is bonded to four Na1+ and two W+5.22+ atoms to form distorted ONa4W2 octahedra that share corners with three ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–61°. In the eighteenth O2- site, O2- is bonded to three Na1+ and two W+5.22+ atoms to form distorted ONa3W2 square pyramids that share corners with six ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the nineteenth O2- site, O2- is bonded to four Na1+ and two W+5.22+ atoms to form distorted ONa4W2 octahedra that share corners with two ONa4W2 octahedra, corners with eighteen ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra til« less

Authors:

The Materials Project

Publication Date:

Mon Jul 24 00:00:00 EDT 2017

Other Number(s):

mp-763805

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; Na7(WO3)9; Na-O-W

OSTI Identifier:

1293909

DOI:

https://doi.org/10.17188/1293909