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DOE OSTI2020

Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sr–O bond lengths are 2.55 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.89 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO5 square pyramids, corners with six equivalent AsO4 tetrahedra, and edges with two equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Sr–O bond distances ranging from 2.43–2.62 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO5 square pyramids, and an edgeedge with one SrO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–51°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–2.52 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and an edgeedge with one SrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 66–76°. There are a spread of Sr–O bond distances ranging from 2.35–2.52 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent SrO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra and corners with five SrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO5 trigonal bipyramids, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AsO4)2 by Materials Project

Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.47–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 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 2.45–3.05 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one As5+ atom. In the eighth 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 Sr4As2O by Materials Project

Sr4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.13 Å) and four longer (3.51 Å) Sr–As bond lengths. The Sr–O bond length is 2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Sr–As bond lengths are 3.31 Å. Both Sr–O bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAsO3 by Materials Project

SrAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Sr–O bond lengths are 2.81 Å. As is bonded to six equivalent O atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.99 Å. O is bonded to four equivalent Sr and two equivalent As atoms to form a mixture of distorted face, edge, and corner-sharing OSr4As2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sr–O bond lengths are 2.54 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 pentagonal pyramids and edges with three equivalent AsO6 octahedra. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AsO4)2 by Materials Project

Sr(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.21 Å. There are two inequivalent As sites. In the first As site, As is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.64–1.88 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr, one As, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, one As, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, one As, and one O atom. The O–O bond length is 1.49 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5As3O13 by Materials Project

Sr5As3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. As is bonded in a tetrahedral geometry to four O atoms. All As–O bond lengths are 1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded to three Sr and one As atom to form distorted edge-sharing OSr3As tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one As atom.

36 MATERIALS SCIENCE↗
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 SrAsO4 by Materials Project

SrAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.65 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.83 Å. In the seventh Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.80 Å. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.80 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the third As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the seventh As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the eighth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr and one As atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Sr and one As atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Sr and one As atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Sr and one As atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Sr and one As atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Sr and one As atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Sr and one As atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As 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↗
DOE OSTI2020

Materials Data on SrAsO5 by Materials Project

SrAsO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.07 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Sr atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom.

36 MATERIALS SCIENCE↗