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DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one SrO8 ribbon oriented in the (1, 0, 0) direction. In the SrO8 ribbon, Sr is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3 by Materials Project

SrMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Sr and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Sr and eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti5Al17O38 by Materials Project

Sr2Ti5Al17O38 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ti and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Al atom. In the third O site, O is bonded to four Al atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OTiAl3 trigonal pyramid and an edgeedge with one OAl4 trigonal pyramid. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Al atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the seventh O site, O is bonded to one Ti and three Al atoms to form distorted corner-sharing OTiAl3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three equivalent Sr and two Ti atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the thirteenth O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two Ti, and one Al atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and three Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ti and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi(OF3)2 by Materials Project

SrTi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.85–2.99 Å. There are a spread of Sr–F bond distances ranging from 2.39–2.46 Å. Ti is bonded in an octahedral geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to one Sr and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca5P6(ClO12)2 by Materials Project

Sr5Ca5P6(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. Both Sr–Cl bond lengths are 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. Both Sr–Cl bond lengths are 3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. Both Sr–Cl bond lengths are 3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. Both Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. Both Sr–Cl bond lengths are 3.05 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.57 Å. Both Ca–Cl bond lengths are 3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fourteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with five OSrCa2P tetrahedra and faces with two equivalent ClSr5Ca octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2H4Pd by Materials Project

Sr2PdH4 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 5-coordinate geometry to five H atoms. There are a spread of Sr–H bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Sr–H bond distances ranging from 2.54–2.84 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.76–1.81 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd square pyramids. In the second H site, H is bonded to four Sr and one Pd atom to form a mixture of edge and corner-sharing HSr4Pd trigonal bipyramids. In the third H site, H is bonded in a 4-coordinate geometry to three Sr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi(OF3)2 by Materials Project

SrSi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.41–2.51 Å. Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si atom. In the third F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fourth F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Si atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaGe by Materials Project

Sr(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Ge atoms to form distorted edge-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Sr–Ga bond lengths are 3.20 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.58 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd5P6(O12F)2 by Materials Project

Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. The Sr–F bond length is 2.45 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.47 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cd–O bond distances ranging from 2.31–2.51 Å. The Cd–F bond length is 2.27 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.52 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Sr2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La2Fe4CoO15 by Materials Project

Sr3La2Fe4CoO15 is (Cubic) Perovskite-derived structured and 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 O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. All Sr–O bond lengths are 2.76 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.95 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to three equivalent Sr, one La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two Sr, two equivalent La, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH8(ClO6)2 by Materials Project

SrH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH8(O6Cl)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cr3F19 by Materials Project

Sr5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with two CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and edges with two CrF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sr–F bond distances ranging from 2.41–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with three CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sr–F bond distances ranging from 2.47–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.94 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–3.01 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.37–2.89 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–3.02 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.34–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–3.11 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.88–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share edges with two SrF7 pentagonal bipyramids. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.95–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.92–2.23 Å. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one SrF7 pentagonal bipyramid. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Cr3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-fifth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca2P3O12F by Materials Project

Sr3Ca2P3O12F 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 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. The Sr–F bond length is 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. The Sr–F bond length is 2.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. The Sr–F bond length is 2.41 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.86 Å. The Sr–F bond length is 2.41 Å. In the fifth 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 2.57–2.86 Å. In the sixth 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 2.56–2.82 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. The Ca–F bond length is 2.36 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.83 Å. The Ca–F bond length is 2.34 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Super resolution for root imaging

Premise High‐resolution cameras are very helpful for plant phenotyping as their images enable tasks such as target vs. background discrimination and the measurement and analysis of fine above‐ground plant attributes. However, the acquisition of high‐resolution images of plant roots is more challenging than above‐ground data collection. An effective super‐resolution (SR) algorithm is therefore needed for overcoming the resolution limitations of sensors, reducing storage space requirements, and boosting the performance of subsequent analyses. Methods We propose an SR framework for enhancing images of plant roots using convolutional neural networks. We compare three alternatives for training the SR model: (i) training with non‐plant‐root images, (ii) training with plant‐root images, and (iii) pretraining the model with non‐plant‐root images and fine‐tuning with plant‐root images. The architectures of the SR models were based on two state‐of‐the‐art deep learning approaches: a fast SR convolutional neural network and an SR generative adversarial network. Results In our experiments, we observed that the SR models improved the quality of low‐resolution images of plant roots in an unseen data set in terms of the signal‐to‐noise ratio. We used a collection of publicly available data sets to demonstrate that the SR models outperform the basic bicubic interpolation, even when trained with non‐root data sets. Discussion The incorporation of a deep learning–based SR model in the imaging process enhances the quality of low‐resolution images of plant roots. We demonstrate that SR preprocessing boosts the performance of a machine learning system trained to separate plant roots from their background. Our segmentation experiments also show that high performance on this task can be achieved independently of the signal‐to‐noise ratio. We therefore conclude that the quality of the image enhancement depends on the desired application.

Ruiz‐Munoz, Jose F.↗
DOE OSTI2024

Scanning SQUID study of ferromagnetism and superconductivity in infinite-layer nickelates

Infinite-layer nickelates R 1-x Sr x NiO 2 (R = La, Pr, Nd) are a class of superconductors with structural similarities to cuprates. Although long-range antiferromagnetic order has not been observed for these materials, magnetic effects such as antiferromagnetic spin fluctuations and spin-glass behavior have been reported. Different experiments have drawn different conclusions about whether the pairing symmetry is s or d wave. In this paper, we applied a scanning superconducting quantum interference device (SQUID) to probe the magnetic behavior of film samples of three infinite-layer nickelates (La 0.85 Sr 0.15 NiO 2 , Pr 0.8 Sr 0.2 NiO 2 , and Nd 0.775 Sr 0.225 NiO 2 ) grown on SrTiO 3 (STO), each with a nominal thickness of 20 unit cells. In all three films, we observed a ferromagnetic background. We also measured the magnetic susceptibility above the superconducting critical temperature in Pr 0.8 Sr 0.2 NiO 2 and La 0.85 Sr 0.15 NiO 2 and identified a non-Curie-Weiss dynamic susceptibility. Both magnetic features are likely due to NiO x nanoparticles. We investigated superconductivity in Pr 0.8 Sr 0.2 NiO 2 and Nd 0.775 Sr 0.225 NiO 2 , which exhibited inhomogeneous diamagnetic screening. The superfluid density inferred from the diamagnetic susceptibility in relatively homogeneous regions shows T-linear behavior in both samples. Finally, we observed superconducting vortices in Nd 0.775 Sr 0.225 NiO 2 . We determined a Pearl length of 330 µm for Nd 0.775 Sr 0.225 NiO 2 at 300 mK, both from the strength of the diamagnetism and from the size and shape of the vortices. These results highlight the importance of considering NiO x particles when interpreting experimental results for these films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deep Learning Super-Resolution X-Ray Computed Tomography Algorithms for Additive Manufacturing

Industrial X-ray computed tomography (XCT) is a nondestructive method for inspection and characterization of additively manufactured (AM) materials and parts. In practice, the resolution of XCT can be limited by factors such as detector binning, restricted field of view for large-scale objects, system blur, motion during scanning, and acquisition settings. These limitations can reduce the detectability of critical flaws such as pores, cracks, and lack of fusion. Super-resolution (SR) techniques offer a promising solution for improving the effective resolution and image quality of XCT reconstructions without the need for expensive hardware upgrades or laborious, time-consuming scans. In particular, deep learning-based SR methods have garnered attention in recent years as powerful tools for reconstructing high-resolution volumes from low-resolution inputs. In this work, a novel deep learning-based SR method is proposed for XCT scans of AM parts, and compared against several existing state-of-the-art (SOTA) methods. The proposed method, Simurgh-SR, is built on the pre-existing Simurgh framework and consists of a 2.5D U-Net trained to map low-quality inputs containing noise and artifacts to high-quality reconstructions characterized by higher flaw contrast, better noise texture, and reduced artifacts. The experimental results demonstrate superior performance of Simurgh-SR in performing 4× SR on real industrial XCT scans of thick 316L components, enhancing the structural similarity score and peak signal-to-noise ratio (>7dB) compared to the LR counterpart while improving the F1-score for flaw detection by more than 2.3× when compared to alternative SOTA SR methods. This improvement enables more accurate and significantly faster characterization of metal AM components. Additionally, Simurgh-SR was trained for both 2X and 4X SR and performs effectively at both levels, enabling the use of a single model for various SR factors.

Rahman, Obaid [ORNL] (ORCID:0000000277810840)↗
DOE OSTI2021

Measurement of Fission Product Concentration Profiles in AGR-3/4 TRISO Fuel Graphitic Matrix and Nuclear Graphites

The third Advanced Gas Reactor (AGR) irradiation experiment, AGR-3/4, was designed to investigate the migration of fission products in fuel compact graphitic matrix and reactor graphite components. Using destructive methods, radial fission product concentration profiles were measured for gamma-emitting fission products (e.g., Ag-110m, Cs-134, and Eu-154) and beta-emitting Sr-90 in irradiated graphitic and graphite components from six different AGR-3/4 irradiation capsules. These new measured concentration profiles can now be compared to non-destructive measurements and fission product transport simulations and will be used to derive new diffusivities and sorptivities to support refinement of fission product transport models and high-temperature gas-cooled reactor (HTGR) source-term analyses. Each capsule in the AGR-3/4 experiment had four fuel compacts in the middle of two concentric rings of graphitic matrix material, PCEA graphite, or IG-110 graphite. In addition to the approximately 1898 tristructural isotropic (TRISO) coated particles in each compact, there were 20 designed to fail (DTF) particles coated only in pyrocarbon so that they released fission products into the surrounding cylindrical rings of carbonaceous materials. Destructive sampling of the rings involved machining/milling material from around the circumference of the rings, collecting that material, and performing radiochemical analyses on it. Milling operations were performed in multiple steps or segments, and each segment was generally 0.508 mm (0.020 in) thick. Knowing the radial position at which each segment was milled, the volume of the milled material at each segment, and the fission product content in each segment, the radial fission product concentrations were constructed for select isotopes in each ring. Ag-110m profiles had the most variation. Some profiles were peaked at an inner or outer surface. Some were peaked at the middle of the ring wall thickness. Some increased radially outward, and some decreased radially outward. These types of variations and the fact that the measured profiles do not generally compare favorably with the transport model employed for AGR-3/4 may adversely impact the ability to extract reasonable transport parameters for this isotope. In many cases, the Cs-134 profiles decreased somewhat linearly in the outward radial direction, and in cursory comparisons, the shapes of these profiles appeared similar to those from model predictions. The step changes in concentration across the inner-outer ring gap were generally consistent with the model predictions as well. In some cases, there were local maxima in concentration at the outer surface of the rings. This suggests that fission products could have transported in the small gaps between the inner ring and the outer ring and between the outer ring and the sink ring such that some portion of a given fission product can bypass diffusion through the ring itself. The analysis of the small nubs on the outer surfaces of some of the outer rings revealed fission product concentrations in the nubs that were often higher than in the outermost segments of the rings. This further supports the hypothesis that short-circuit, gap transport occurred, causing relatively high surface concentrations on the outer surfaces of the rings. Eu-154 and Sr-90 profiles tend to have very similar shapes, suggesting that they transport via the same mechanisms. The observed profiles were indicative of a transport process where the isotopes are sorbed on the inner surface of the ring, but diffusion into the ring from that surface is quite slow. Some elevated concentrations of Sr-90 (relative to Eu-154) on the outer surface of a ring suggested that rapid, gas-gap transport of gaseous precursor Kr-90 and volatile Rb-90 could have occurred prior to their decaying to Sr-90. Overall, the Eu 154 and Sr-90 profiles were still very similar, which indicates that the transport of short-lived Sr-90 precursors is not a major effect. In some capsules, the qualitative Sr-90 behavior across the ring gaps was consistent with the model (using the available legacy Sr-90 transport parameters), but in other capsules the model was inconsistent with the measurements and seems to underestimate the amount of Sr-90 in the outer rings. The total ring Sr-90 inventories were estimated for all the rings that were subject to physical sampling. These results will be used to adjust the predicted particle and/or compact releases used in the AGR-3/4 fission product transport model. Given the different irradiation temperatures among the capsules and the rings, it was not possible to discern fundamental differences in the transport of isotopes within the different carbon materials, i.e., graphitic matrix, IG-110, or PCEA. It may be possible to do this in the course of determining transport from the concentration profiles in future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
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 in a 4-coordinate geometry to four Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.47 Å. In the second Sr site, Sr is bonded to four equivalent Si atoms to form distorted edge-sharing SrSi4 tetrahedra. All Sr–Si bond lengths are 3.19 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Sr atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗