Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr5Sn3 by Materials Project

Sr5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sr–Sn bond lengths are 3.43 Å. In the second Sr site, Sr is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing SrSn5 trigonal bipyramids. There are a spread of Sr–Sn bond distances ranging from 3.40–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sr and one Sn atom. The Sn–Sn bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ge3 by Materials Project

Sr5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Ge atoms to form a mixture of distorted face, edge, and corner-sharing SrGe5 trigonal bipyramids. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Ge atoms. All Sr–Ge bond lengths are 3.29 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn3 by Materials Project

SrSn3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.50–3.63 Å. In the second Sr site, Sr is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.47–3.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.28 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. Both Sn–Sn bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAg by Materials Project

SrAg crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.49 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.47 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.96 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Bi3 by Materials Project

Sr2Bi3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.49–3.82 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.44–3.62 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Sr and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.35 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Sr and three Bi atoms. There are one shorter (3.14 Å) and one longer (3.46 Å) Bi–Bi bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4U2O9 by Materials Project

Sr4U2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Sr–O bond distances ranging from 2.44–2.52 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 2.48–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. In the fourth 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 2.51–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.48–2.52 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–O bond distances ranging from 2.46–2.50 Å. In the eighth 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 2.44–3.12 Å. In the ninth 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 2.47–3.17 Å. There are five inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three SrO6 octahedra and corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.06–2.33 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of U–O bond distances ranging from 2.16–2.24 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra and corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of U–O bond distances ranging from 2.09–2.38 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are four shorter (2.11 Å) and two longer (2.33 Å) U–O bond lengths. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of U–O bond distances ranging from 2.09–2.36 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one U5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form distorted corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U5+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two U5+ atoms to form distorted corner-sharing OSr2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one U5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two U5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two U5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd3 by Materials Project

Sr5Cd3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Cd atoms to form a mixture of distorted edge, corner, and face-sharing SrCd5 trigonal bipyramids. There are a spread of Sr–Cd bond distances ranging from 3.56–3.66 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Cd atoms. All Sr–Cd bond lengths are 3.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. The Cd–Cd bond length is 3.00 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li3(NiN)4 by Materials Project

Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. In the second Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.65 Å) and one longer (2.71 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent N atoms. All Sr–N bond lengths are 2.82 Å. Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Ni–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to four Sr and two equivalent Ni atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second N site, N is bonded to three Li, one Sr, and two equivalent Ni atoms to form distorted corner-sharing NSrLi3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5In3 by Materials Project

Sr5In3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five In atoms to form a mixture of distorted corner, edge, and face-sharing SrIn5 trigonal bipyramids. There are a spread of Sr–In bond distances ranging from 3.55–3.68 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent In atoms. All Sr–In bond lengths are 3.54 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Sr and one In atom. The In–In bond length is 2.90 Å. In the second In site, In is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9U9O34 by Materials Project

Sr9U9O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one UO7 pentagonal bipyramid and edges with two UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–2.63 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. There are nine inequivalent U+5.56+ sites. In the first U+5.56+ site, U+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. In the second U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.38 Å. In the third U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.70 Å. In the fourth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.37 Å. In the fifth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.44 Å. In the sixth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.68 Å. In the seventh U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.40 Å. In the eighth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and corners with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.00–2.33 Å. In the ninth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.34 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and three U+5.56+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eleventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the nineteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the thirtieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Al12O25 by Materials Project

Sr7Al12O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine 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 2.43–3.00 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 2.43–3.01 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 2.43–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the sixth 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 2.43–2.75 Å. In the seventh 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 2.43–3.01 Å. In the eighth 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 2.43–2.75 Å. In the ninth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.53 Å) Sr–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9LaTi10O30 by Materials Project

Sr9LaTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.83 Å. There are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9NdFe5(MoO6)5 by Materials Project

Sr9NdFe5(MoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.20 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.25 Å. Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.99–2.10 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe+2.60+ atoms to form distorted OSr4Fe2 octahedra that share corners with three OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted OSr4Mo2 octahedra that share corners with three OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tm3Al4Si8N17O4 by Materials Project

Sr3Tm3Al4Si8N17O4 crystallizes in the triclinic P1 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 three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.75 Å. There are a spread of Sr–O bond distances ranging from 2.43–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sr–N bond distances ranging from 2.34–2.75 Å. There are one shorter (2.45 Å) and one longer (2.88 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.79 Å. There are one shorter (2.45 Å) and two longer (2.55 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.48–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.37–3.03 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six N3- atoms to form distorted TmN6 pentagonal pyramids that share corners with four SiN4 tetrahedra and edges with two SiN4 tetrahedra. There are a spread of Tm–N bond distances ranging from 2.34–2.53 Å. In the second Tm3+ site, Tm3+ is bonded to four N3- and two O2- atoms to form distorted TmN4O2 pentagonal pyramids that share a cornercorner with one AlN3O tetrahedra, corners with four SiN3O tetrahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one AlN3O trigonal pyramid. There are a spread of Tm–N bond distances ranging from 2.29–2.42 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.25–2.93 Å. The Tm–O bond length is 2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.38–2.81 Å. There are one shorter (2.47 Å) and one longer (2.75 Å) Tm–O bond lengths. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.28–2.46 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Tm–O bond lengths. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.31–2.49 Å. The Tm–O bond length is 2.63 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.93 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid and corners with three SiN4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the third Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. Both Al–N bond lengths are 1.84 Å. The Al–O bond length is 1.89 Å. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O trigonal pyramids that share corners with three SiN3O tetrahedra and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Al–N bond distances ranging from 1.81–2.02 Å. The Al–O bond length is 1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.89 Å. In the sixth Al3+ site, Al3+ is bonded in a T-shaped geometry to one N3- and two O2- atoms. The Al–N bond length is 1.82 Å. Both Al–O bond lengths are 1.80 Å. In the seventh Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.87 Å) and one longer (2.18 Å) Al–N bond lengths. There is one shorter (1.87 Å) and one longer (2.00 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.83–2.60 Å. The Al–O bond length is 1.81 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.77 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.82 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.87 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one AlN3O tetrahedra, corners with two SiN3O tetrahedra, a cornercorner with one AlN3O trigonal pyramid, and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.81 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, corners with three SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.66–1.70 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.99 Å. In the eleventh Si4+ site, Si4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.65–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.88 Å. The Si–O bond length is 1.77 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent TmN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.92 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There is three shorter (1.70 Å) and one longer (1.80 Å) Si–N bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.72–2.09 Å. The Si–O bond length is 1.75 Å. In the sixteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.67 Å. In the second N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Si4+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Si4+, and one N3- atom. The N–N bond length is 1.59 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Tm3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted NSrTmSi2 trigonal pyramids that share a cornercorner with one NAlSi2O tetrahedra and an edgeedge with one NSrTmAlSi trigonal pyramid. In the ninth N3- site, N3- is bonded to one Al3+, two Si4+, and one O2- atom to form corner-sharing NAlSi2O tetrahedra. The N–O bond length is 1.51 Å. In the tenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, two Tm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the twenty-third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom to form distorted NSrTmAlSi trigonal pyramids that share a cornercorner with one NSrTmSi2 tetrahedra and an edgeedge with one OSrTmAl2 trigonal pyramid. In the twenty-fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the twenty-sixth N3- site, N3- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Si3 by Materials Project

Sr5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.28–3.43 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr15Pd5O24 by Materials Project

Sr15Pd5O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine 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 2.59–2.77 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 2.58–2.86 Å. In the third 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 2.59–2.78 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 2.59–2.76 Å. In the fifth 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 2.59–2.78 Å. In the sixth 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 2.46–2.48 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.49 Å) Sr–O bond lengths. In the eighth 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 2.57–2.84 Å. In the ninth 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 2.61–2.77 Å. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.05–2.08 Å. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.39 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form distorted OSr5Pd octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9La5Cl33 by Materials Project

Sr9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.08–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.46 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.25 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.41 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.10–3.49 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.62 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.16 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.93 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr4 tetrahedra and edges with four ClSr3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn3(CuO7)2 by Materials Project

Sr9Zn3(CuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Sr–O bond distances ranging from 2.48–2.69 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 2.57–3.16 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with five SrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. In the fifth 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 2.47–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two SrO6 octahedra, corners with four ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sr–O bond distances ranging from 2.43–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Sr–O bond distances ranging from 2.52–2.70 Å. In the eighth 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 2.48–2.91 Å. In the ninth 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 2.40–2.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with four OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 45–46°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with five OSr5Zn octahedra, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, edges with six OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 square pyramids, edges with six OSr5Cu octahedra, and an edgeedge with one OSr5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗