Title: Materials Data on La8Nb7S22 by Materials Project

Abstract

La8Nb7S22 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, corners with four NbS6 pentagonal pyramids, edges with five equivalent LaS7 pentagonal bipyramids, and an edgeedge with one NbS6 pentagonal pyramid. There are a spread of La–S bond distances ranging from 2.90–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.28 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.31 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.02 Å. There are four inequivalent Nb+2.86+ sites. In the first Nb+2.86+ site, Nb+2.86+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four shorter (2.50 Å) and two longer (2.52 Å) Nb–S bondmore » lengths. In the second Nb+2.86+ site, Nb+2.86+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share a cornercorner with one LaS7 pentagonal bipyramid and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the third Nb+2.86+ site, Nb+2.86+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share an edgeedge with one LaS7 pentagonal bipyramid and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the fourth Nb+2.86+ site, Nb+2.86+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent LaS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to one La3+ and three Nb+2.86+ atoms to form distorted SLaNb3 trigonal pyramids that share a cornercorner with one SLa5 square pyramid, corners with seven SLa5 trigonal bipyramids, corners with two SLaNb3 trigonal pyramids, and an edgeedge with one SLa2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Nb+2.86+ atoms. In the third S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa5 square pyramid, corners with five SLa5 trigonal bipyramids, corners with three equivalent SLaNb3 trigonal pyramids, edges with three equivalent SLa5 square pyramids, and edges with six SLa5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Nb+2.86+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Nb+2.86+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Nb+2.86+ atoms. In the seventh S2- site, S2- is bonded to one La3+ and three Nb+2.86+ atoms to form distorted SLaNb3 trigonal pyramids that share corners with five SLa5 trigonal bipyramids and corners with three SLaNb3 trigonal pyramids. In the eighth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 square pyramids that share corners with two equivalent SLa5 square pyramids, corners with three SLa5 trigonal bipyramids, a cornercorner with one SLaNb3 trigonal pyramid, edges with five equivalent SLa5 square pyramids, and edges with three equivalent SLa5 trigonal bipyramids. In the ninth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with five SLa5 trigonal bipyramids, corners with four equivalent SLaNb3 trigonal pyramids, and edges with eight SLa5 trigonal bipyramids. In the tenth S2- site, S2- is bonded to two La3+ and three Nb+2.86+ atoms to form distorted SLa2Nb3 trigonal bipyramids that share a cornercorner with one SLa5 square pyramid, corners with five SLa5 trigonal bipyramids, corners with three equivalent SLaNb3 trigonal pyramids, edges with two SLa5 trigonal bipyramids, an edgeedge with one SLaNb3 trigonal pyramid, and a faceface with one SLa2Nb3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa5 square pyramid, corners with five SLa5 trigonal bipyramids, corners with two SLaNb3 trigonal pyramids, and edges with nine SLa5 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

Thu May 11 00:00:00 EDT 2017

Other Number(s):

mp-28507

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; La8Nb7S22; La-Nb-S

OSTI Identifier:

1202599

DOI:

https://doi.org/10.17188/1202599