Title: Materials Data on Sr14GaAs11 by Materials Project

Abstract

Sr14GaAs11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two SrAs6 octahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–As bond distances ranging from 3.17–3.32 Å. In the second Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two SrAs6 octahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Sr–As bond distances ranging from 3.13–3.32 Å. In the third Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two SrAs6 octahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Sr–As bond distances ranging from 3.13–3.32 Å.more » In the fourth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two SrAs6 octahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–As bond distances ranging from 3.18–3.33 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.69 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.68 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.71 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.71 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.15–3.79 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.78 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.14–3.36 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.16–3.37 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sr–As bond distances ranging from 3.07–3.44 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Sr–As bond distances ranging from 3.07–3.47 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Sr–As bond distances ranging from 3.08–3.41 Å. Ga3+ is bonded to four As+2.82- atoms to form GaAs4 tetrahedra that share corners with twelve SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. All Ga–As bond lengths are 2.62 Å. There are eleven inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to seven Sr2+ and one Ga3+ atom. In the second As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to seven Sr2+ and one Ga3+ atom. In the third As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to seven Sr2+ and one Ga3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to seven Sr2+ and one Ga3+ atom. In the fifth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the sixth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the seventh As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the eighth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the ninth As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom. The As–As bond length is 2.78 Å. In the tenth As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the eleventh As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom.« less

Publication Date:

2019-01-12

Other Number(s):

mp-1219124

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; As-Ga-Sr; Sr14GaAs11; crystal structure

OSTI Identifier:

1700192

DOI:

https://doi.org/10.17188/1700192