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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2As2O7 by Materials Project

Sr2As2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.10 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2As2O7 by Materials Project

Sr2As2O7 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the fourth 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 2.55–3.05 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗