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DOE OSTI2020

Materials Data on Sr3Pa by Materials Project

Sr3Pa is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Pa atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Pa4 tetrahedra. All Sr–Sr bond lengths are 3.88 Å. All Sr–Pa bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Pa atoms. All Sr–Pa bond lengths are 4.48 Å. Pa is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sc by Materials Project

Sr3Sc is beta Cu3Ti-like 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 to eight Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with twelve equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra. There are four shorter (3.93 Å) and four longer (4.01 Å) Sr–Sr bond lengths. All Sr–Sc bond lengths are 4.01 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with four equivalent SrSr8Sc4 cuboctahedra, corners with eight equivalent ScSr12 cuboctahedra, edges with twenty-four SrSr8Sc4 cuboctahedra, faces with six equivalent ScSr12 cuboctahedra, and faces with twelve SrSr8Sc4 cuboctahedra. All Sr–Sc bond lengths are 3.93 Å. Sc is bonded to twelve Sr atoms to form ScSr12 cuboctahedra that share corners with four equivalent ScSr12 cuboctahedra, corners with eight equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen equivalent SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.90–4.01 Å. There are two shorter (3.90 Å) and two longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form SrSr6Mg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, edges with eighteen SrSr8Mg4 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mo by Materials Project

Sr3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Mo atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4Mo4 tetrahedra. All Sr–Sr bond lengths are 3.67 Å. All Sr–Mo bond lengths are 3.67 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Sr and six equivalent Mo atoms. All Sr–Mo bond lengths are 4.24 Å. Mo is bonded in a body-centered cubic geometry to fourteen Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ta by Materials Project

Sr3Ta is beta Cu3Ti-like 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 to eight Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with twelve equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra. There are four shorter (3.79 Å) and four longer (3.82 Å) Sr–Sr bond lengths. All Sr–Ta bond lengths are 3.79 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ta atoms to form distorted SrSr8Ta4 cuboctahedra that share corners with four equivalent SrSr8Ta4 cuboctahedra, corners with eight equivalent TaSr12 cuboctahedra, edges with twenty-four SrSr8Ta4 cuboctahedra, faces with six equivalent TaSr12 cuboctahedra, and faces with twelve SrSr8Ta4 cuboctahedra. All Sr–Ta bond lengths are 3.82 Å. Ta is bonded to twelve Sr atoms to form TaSr12 cuboctahedra that share corners with four equivalent TaSr12 cuboctahedra, corners with eight equivalent SrSr8Ta4 cuboctahedra, edges with eight equivalent TaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ta4 cuboctahedra, faces with four equivalent TaSr12 cuboctahedra, and faces with fourteen SrSr8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ti by Materials Project

Sr3Ti is Uranium Silicide-like 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 to eight Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with twelve equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Sr–Sr bond lengths. All Sr–Ti bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with four equivalent SrSr8Ti4 cuboctahedra, corners with eight equivalent TiSr12 cuboctahedra, edges with twenty-four SrSr8Ti4 cuboctahedra, faces with six equivalent TiSr12 cuboctahedra, and faces with twelve SrSr8Ti4 cuboctahedra. All Sr–Ti bond lengths are 3.89 Å. Ti is bonded to twelve Sr atoms to form TiSr12 cuboctahedra that share corners with four equivalent TiSr12 cuboctahedra, corners with eight equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CuIr2O9 by Materials Project

Sr4CuIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first 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 2.46–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 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 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the tenth 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 2.44–2.90 Å. In the eleventh 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 2.50–2.84 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. There are six inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.14 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.15 Å. In the third Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.09 Å. In the fourth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.10 Å. In the fifth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.12 Å. In the sixth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.81 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with three OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 45–65°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with five OSr4Ir2 octahedra, an edgeedge with one OSr4CuIr octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with two OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–49°. In the twenty-first O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4Ir2 octahedra and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-second O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 5–48°. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the twenty-sixth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr12Ni7O23 by Materials Project

NaSr12Ni7O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. There are twelve 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 2.36–2.83 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 2.36–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.87 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 2.49–2.80 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 2.48–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 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 2.36–2.82 Å. In the eighth 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 2.37–2.72 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 2.38–2.66 Å. In the tenth 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 2.56–2.78 Å. In the eleventh 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 2.52–2.84 Å. In the twelfth 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 2.57–2.83 Å. There are seven inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.98 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ni–O bond lengths are 1.85 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the sixth Ni3+ site, Ni3+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.61 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the eighth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with three OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with two OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the tenth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, an edgeedge with one OSr4Ni square pyramid, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share a cornercorner with one ONaSr4Ni octahedra and faces with four OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted face-sharing OSr4Ni2 octahedra. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share corners with two ONaSr4Ni octahedra, corners with two equivalent OSr4Ni square pyramids, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the eighteenth O2- site, O2- is bonded to four Sr2+ and one Ni3+ atom to form distorted OSr4Ni square pyramids that share corners with four OSr4Ni2 octahedra and an edgeedge with one ONaSr4Ni octahedra. The corner-sharing octahedra tilt angles range from 24–54°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ni3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prediction of annual soil respiration from its flux at mean annual temperature

Accurately scaling soil respiration (SR, the soil-to-atmosphere flow of CO2) across time and space is important to constrain and understand ecosystem to global scale SR, a major terrestrial carbon flux to the atmosphere. Year-round SR measurements are however expensive and sometimes impossible to perform. Bahn et al. (2010) developed an approach to estimate annual SR (SRannual) from the flux measured at mean soil temperature (SRMAST), but the robustness of this approach needs to be evaluated in diverse ecosystem types and climatic conditions globally. We used a global soil respiration database (SRDB-V4, with 823 SR observations worldwide) to test the capability of SRMAST to predict SRannual. SRMAST estimated using a variety of methods all showed clear relationships with annual SRannual. Two single-rate methods (i.e., using the single SR rate most close to mean annual soil temperature, or the single SR rate most close to mean annual air temperature) showed the most pronounced divergence from the true SRannual, but errors significantly decreased when using multiple SR rates within 1 ? of the mean annual soil temperature to estimate SRMAST. SRannual was most closely correlated with SRMAST estimated via a Q10 relationship, but this method has a potential autocorrelation issue that we explore and discuss. Air temperature data are much more widely available than is soil temperature, and we found that SR at mean annual air temperature (SRMAAT) can be used to predict SRannual as well. This study builds on Bahn et al. (2010) to demonstrate that SR measured at both annual mean soil and air temperature can be used to predict annual SR, with well-quantified errors. This capability could be used to reduce SR measurement frequency required for estimating SRannual and greatly decrease cost, factors that are generally important but especially in lower-income countries and cold, inaccessible regions.

Soil respiration, temperature, modeling↗
DOE OSTI2023

Small Reactors in Microgrids: Technology Modeling and Selection (Net-Zero Microgrid Program Project Report)

This report demonstrates the capabilities of the net-zero microgrid (NZM) Xendee platform for modeling an SR module with electricity, heat extraction and thermal storage in microgrids configurations. The model effectively captures the most important technical and economic considerations for SR technology specific analysis: cost and operational characteristics of SR technology and financial costs and incentives. The model can analyze multiple scenarios to establish metrics for cost-competitive and zero-carbon microgrids connected to the grid or completely isolated. The model is fully integrated within the Xendee platform for modeling and analysis of clean energy microgrids with storage and generation from renewable energy sources. The model captures the capabilities, constraints, and nuances of SR by incorporating parameters related to plant economics, design efficiency and performance, plant operation and component and fuel lifespan. The cost and operational parameters modeled in the SR module are specific to the technology selected for integration in the microgrid. Cost parameters recognize advanced nuclear technology for modular production and installation based on economies of scale from factory manufacture and related commissioning, and cost reduction through technology maturation—first-of-a-kind (FOAK) and nth-of-a-Kind (NOAK). The cost parameters include installation, operations and maintenance (O&M), fuel refueling cycle, and reactor life. Installation cost reflects economies of scale due to unit sizing at scale and colocation. O&M economies of scale for both fixed- and variable-cost fuel life-cycle costs are incurred at every refueling interval, with separate front- and back-end fuel costs, as well as waste-handling and disposition costs. This report investigates key characteristics of different SR technologies suitable for microgrid applications, including design principles, sizing, coolant properties, temperature ratings, fuel structures, and life-cycle considerations. This also includes fuel technologies applicable to these SR systems, alongside strategies for nuclear-waste and spent-fuel management and approaches to address safety, security, and proliferation challenges. Four primary groups of SR technologies are examined: water-cooled, liquid-metal-cooled, high-temperature gas-cooled, and molten-salt-cooled systems. In this report, an initial guideline for technology selection is established, aligning the characteristics of the technologies with the requirements of microgrids. The selection of technology in a microgrid is influenced by various factors, including financial capacity, location and accessibility, demand type and characteristics, reliability and resilience requirements, area constraints, and the lifespan of the microgrid. The types of electrical and non-electrical applications within the microgrid also play a significant role in technology selection. The characteristics of SRs, such as their smaller size, modularity, transportability, long refueling interval, improved safety features, ability to operate in autonomous or semi-autonomous mode, and provision of high-grade heat, are particularly appealing for microgrids. Furthermore, a list of considerations for implementing SRs in microgrids is outlined. The SR model is created to be continuously improved with the acquisition of actual data on investment and operational costs, experience with supply chains, production at scale, and field deployments. In the near term, performance data on applications in microgrids will become available from lessons learned from laboratory tests, such as those planned for the Microreactor Applications Research Validation and Evaluation Project (MARVEL), led by Idaho National Laboratory (INL). The SR model incorporates scenario data and known SR design specifications, enabling technoeconomic analysis for SR deployment in microgrids. It specifically considers the distinctive attributes of SRs as generators in technoeconomic studies. SRs can be modeled and analyzed with generation from renewable-energy sources, energy storage, and flexible loads over a range of functionality and applications. This offers a comprehensive tool for feasibility studies, scenario development, and sensitivity analysis for “what-if” consideration of any range of assumptions about SRs in microgrids and other aggregations of distributed-energy resources, including virtual power plants.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1989

The series Bi2Sr2Ca(n-1) Cu(n)O(2n+4) (1 less than or equal to n less than or equal to 5): Phase stability and superconducting properties

Phase relations at 850 and 870 C, melting transitions in air, oxygen, and helium were studied for Bi(2.1)Sr(1.9) CuO6 and for the Bi2Sr2Ca(n-1) Cu(n)O(2n+4) for n = 1, 2, 3, 4, 5, and infinity (CaCuO2). Up to 870 C, the n = 2 composition resides in the compatibility tetrahedron bounded by Bi(2+x)(Sr,Ca)(3-y) Cu2O8, (Sr,Ca)14 Cu24O41, Ca2CuO3, and a Bi-Sr-Ca-O phase. The n is greater than or equal to 3 compositions reside in the compatibility tetrahedron Bi(2+x)(Sr,Ca)(3-y) Cu2O8 - (Sr,Ca)14 Cu24O41 - Ca2CuO3 - CuO up to 850 C. However, Bi(2+x)Sr(4-y) Cu3O10 forms for n is greater than or equal to 3 after extended heating at 870 C. Bi(2+x)Sr(2-y) CuO6 and Bi(2+x)(Sr,Ca)(3-y) Cu2O8 melt in air at 914 C and 895 C respectively. During melting, all of the compositions studied lose 1 to 2 percent by weight of oxygen from the reduction of copper. Bi(2+x)Sr(2-y) CuO6, Bi(2+n)(Sr,Ca)(3-y) Cu2O8, and Bi(2+x)(Sr,Ca)(4-y) Cu3O10 exhibit crystallographic alignment in a magnetic field, with the c-axes orienting parallel to the field.

Deguire, Mark R.↗
DOE OSTI2020

Materials Data on Sr3(AlGe)2 by Materials Project

Sr3(AlGe)2 crystallizes in the orthorhombic Immm 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 two equivalent Al and five equivalent Ge atoms. Both Sr–Al bond lengths are 3.34 Å. There are four shorter (3.34 Å) and one longer (3.38 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing SrAl8Ge4 cuboctahedra. All Sr–Al bond lengths are 3.48 Å. All Sr–Ge bond lengths are 3.66 Å. Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.57 Å. Ge is bonded in a 2-coordinate geometry to seven Sr and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg17 by Materials Project

Mg17Sr2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and 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 in a 8-coordinate geometry to twenty Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–3.98 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.68 Å) and six longer (3.82 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.31 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to one Sr and thirteen Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.47 Å. In the third Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner and face-sharing MgSr2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two Sr and ten Mg atoms. There are one shorter (3.05 Å) and one longer (3.19 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiSi3 by Materials Project

LiSr2Si3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Si atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) Li–Sr bond lengths. There are one shorter (2.54 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted face and edge-sharing SrLi4Si8 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.35–3.42 Å. In the second Sr site, Sr is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted face and edge-sharing SrLi2Si10 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.25–3.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4In2N by Materials Project

Sr4In2N crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to six equivalent In and one N atom. There are two shorter (3.54 Å) and four longer (3.74 Å) Sr–In bond lengths. The Sr–N bond length is 2.53 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Sr–In bond lengths are 3.86 Å. Both Sr–N bond lengths are 2.64 Å. In is bonded to ten Sr and two equivalent In atoms to form distorted InSr10In2 cuboctahedra that share corners with eight equivalent InSr10In2 cuboctahedra, corners with two equivalent NSr6 octahedra, edges with four equivalent InSr10In2 cuboctahedra, faces with seven equivalent InSr10In2 cuboctahedra, and faces with four equivalent NSr6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both In–In bond lengths are 3.36 Å. N is bonded to six Sr atoms to form NSr6 octahedra that share corners with four equivalent InSr10In2 cuboctahedra, corners with four equivalent NSr6 octahedra, and faces with eight equivalent InSr10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ag2 by Materials Project

Sr3Ag2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.88 Å. In the second Sr site, Sr is bonded in an octahedral geometry to six equivalent Ag atoms. All Sr–Ag bond lengths are 3.43 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ag atoms. There are three shorter (3.28 Å) and three longer (3.41 Å) Sr–Ag bond lengths. Ag is bonded in a 9-coordinate geometry to eight Sr and one Ag atom. The Ag–Ag bond length is 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Au2 by Materials Project

Sr3Au2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Sr–Au bond distances ranging from 3.23–3.71 Å. In the second Sr site, Sr is bonded in an octahedral geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.34 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are three shorter (3.23 Å) and three longer (3.37 Å) Sr–Au bond lengths. Au is bonded in a 9-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Au3 by Materials Project

Sr7Au3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. All Sr–Au bond lengths are 3.20 Å. In the second Sr site, Sr is bonded in a distorted L-shaped geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 3.25 Å. In the third Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent Au atoms. There are one shorter (3.25 Å) and two longer (3.27 Å) Sr–Au bond lengths. Au is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗