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Title: Materials Data on SrGeO3 by Materials Project

Abstract

SrGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one SrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. Theremore » are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two GeO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.84 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554869
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SrGeO3; Ge-O-Sr
OSTI Identifier:
1268207
DOI:
10.17188/1268207

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268207.
Persson, Kristin, & Project, Materials. Materials Data on SrGeO3 by Materials Project. United States. doi:10.17188/1268207.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrGeO3 by Materials Project". United States. doi:10.17188/1268207. https://www.osti.gov/servlets/purl/1268207. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268207,
title = {Materials Data on SrGeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one SrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two GeO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.84 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.},
doi = {10.17188/1268207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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