Title: Materials Data on Yb(InS2)2 by Materials Project

Abstract

Yb(InS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–77°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the third Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the fourth Yb2+ site, Yb2+more » is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.80–2.86 Å. In the fifth Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–74°. All Yb–S bond lengths are 2.81 Å. In the sixth Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Yb–S bond distances ranging from 2.81–2.83 Å. In the seventh Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.17 Å. In the eighth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.16 Å. In the ninth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.14 Å. There are eighteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.56–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.56–2.81 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of In–S bond distances ranging from 2.57–2.76 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of In–S bond distances ranging from 2.56–2.76 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with two equivalent SYb2In3 square pyramids, corners with three SYbIn3 tetrahedra, corners with two equivalent SYb2In3 trigonal bipyramids, an edgeedge with one SYb2In3 square pyramid, an edgeedge with one SYbIn3 te« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1217953

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; Yb(InS2)2; In-S-Yb

OSTI Identifier:

1732686

DOI:

https://doi.org/10.17188/1732686