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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Strain-driven surface reconstruction and cation segregation in layered Li(Ni 1– x – y Mn x Co y )O 2 (NMC) cathode materials

The composition, structure and phase transformations occurring on cathode surfaces greatly affect the performance of Li-ion batteries. Li-Ion diffusion and surface–electrolyte interaction are two major phenomena that impact the capacity and cell impedance. The effects of surface reconstruction (SR) of cathode materials on the performance of Li-ion batteries are of current interest. However, the origin and evolution of the SR are still not well understood. In this work, density functional theory (DFT) calculations are used to investigate the processes taking place during surface segregation and reconstruction. Facet dependent segregation was found in Li(Ni 1– x – y Mn x Co y )O 2 (NMC) cathodes. Specifically, Co tends to segregate to the (104) surface of the primary particles within the transition metal layer, while Ni ions tend to segregate to the (012) surface in the Li layer, forming a SR. Experimental evidence shows the SR to be epitaxial with the bulk of the as-synthesized material, and the new SR phase is pinned to the NMC unit cell leading to a strained SR. Here, we demonstrate that strain can stabilize a spinel structure of the SR layers. Understanding the effects of surface strain opens a new avenue for the design of cathode materials with enhanced surface properties.

25 ENERGY STORAGE↗
DOE OSTI2022

Elucidating the role of earth alkaline doping in perovskite-based methane dry reforming catalysts

To elucidate the role of earth alkaline doping in perovskite-based dry reforming of methane (DRM) catalysts, we embarked on a comparative and exemplary study of a Ni-based Sm perovskite with and without Sr doping. While the Sr-doped material appears as a structure-pure Sm 1.5 Sr 0.5 NiO 4 Ruddlesden Popper structure, the undoped material is a NiO/monoclinic Sm 2 O 3 composite. Hydrogen pre-reduction or direct activation in the DRM mixture in all cases yields either active Ni/Sm 2 O 3 or Ni/Sm 2 O 3 /SrCO 3 materials, with albeit different short-term stability and deactivation behavior. The much smaller Ni particle size after hydrogen reduction of Sm 1.5 Sr 0.5 NiO 4 , and of generally all undoped materials stabilizes the short and long-term DRM activity. Carbon dioxide reactivity manifests itself in the direct formation of SrCO 3 in the case of Sm 1.5 Sr 0.5 NiO 4 , which is dominant at high temperatures. For Sm 1.5 Sr 0.5 NiO 4 , the CO : H 2 ratio exceeds 1 at these temperatures, which is attributed to faster direct carbon dioxide conversion to SrCO 3 without catalytic DRM reactivity. As no Sm 2 O 2 CO 3 surface or bulk phase as a result of carbon dioxide activation was observed for any material – in contrast to La 2 O 2 CO 3 – we suggest that oxy-carbonate formation plays only a minor role for DRM reactivity. Rather, we identify surface graphitic carbon as the potentially reactive intermediate. Graphitic carbon has already been shown as a crucial reaction intermediate in metal-oxide DRM catalysts and appears both for Sm 1.5 Sr 0.5 NiO 4 and NiO/monoclinic Sm 2 O 3 after reaction as crystalline structure. It is significantly more pronounced for the latter due to the higher amount of oxygen-deficient monoclinic Sm 2 O 3 facilitating carbon dioxide activation. Despite the often reported beneficial role of earth alkaline dopants in DRM catalysis, we show that the situation is more complex. In our studies, the detrimental role of earth alkaline doping manifests itself in the exclusive formation of the sole stable carbonated species and a general destabilization of the Ni/monoclinic Sm 2 O 3 interface by favoring Ni particle sintering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deep Hierarchical Super Resolution for Scientific Data

We present a novel technique for hierarchical super resolution (SR) with neural networks (NNs), which upscales volumetric data represented with an octree data structure to a high-resolution uniform gridwith minimal seam artifacts on octree node boundaries. Our method uses existing state-of-the-art SR models and adds flexibility to upscale input data with varying levels of detail across the domain, instead of only uniform grid data that are supported in previous approaches.The key is to use a hierarchy of SR NNs, each trained to perform 2x SR between two levels of detail, with a hierarchical SR algorithm that minimizes seam artifacts by starting from the coarsest level of detail and working up.We show that our hierarchical approach outperforms baseline interpolation and hierarchical upscaling methods, and demonstrate the usefulness of our proposed approach across three use cases including data reduction using hierarchical downsampling+SR instead of uniform downsampling+SR, computation savings for hierarchical finite-time Lyapunov exponent field calculation, and super-resolving low-resolution simulation results for a high-resolution approximation visualization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Materials Data on SrCu9Ge4 by Materials Project

SrCu9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Ge atoms. There are eight shorter (3.43 Å) and eight longer (3.47 Å) Sr–Cu bond lengths. All Sr–Ge bond lengths are 3.42 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.77 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.61 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. There are two shorter (2.61 Å) and two longer (2.67 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.56 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Sr, nine Cu, and one Ge atom. The Ge–Ge bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiGe2 by Materials Project

SrNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sr–Ni bond lengths are 3.31 Å. There are a spread of Sr–Ge bond distances ranging from 3.25–3.44 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sr, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZn5 by Materials Project

SrZn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to seventeen Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.29–3.78 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to three equivalent Sr and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.94 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sr and seven Zn atoms. There are two shorter (2.60 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sr and seven Zn atoms. Both Zn–Zn bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Sb6S17 by Materials Project

Sr6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.27 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.60 Å. In the third Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.02–3.32 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.03–3.19 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.31 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.32 Å. There are six inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SrS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.08 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.17 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the fifth Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.87 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.53 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one S2- atom. In the fourth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form distorted SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the fifth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, an edgeedge with one SSr4Sb trigonal bipyramid, and edges with two SSr2Sb2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Sr2+ and two Sb+3.67+ atoms to form SSr2Sb2 trigonal pyramids that share a cornercorner with one SSr4Sb square pyramid, a cornercorner with one SSr4Sb trigonal bipyramid, corners with two equivalent SSr2Sb2 trigonal pyramids, and edges with three SSr4Sb trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb+3.67+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the tenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, edges with two equivalent SSr4Sb square pyramids, and an edgeedge with one SSr4Sb trigonal bipyramid. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and two Sb+3.67+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Sb+3.67+ atoms. In the thirteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form SSr4Sb square pyramids that share corners with two equivalent SSr4Sb trigonal bipyramids, corners with two SSr2Sb2 trigonal pyramids, and edges with four SSr4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sr2+ and one Sb+3.67+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Sb+3.67+ atoms. In the sixteenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with two equivalent SSr4Sb square pyramids, edges with four SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to four Sr2+ and one Sb+3.67+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with four SSr4Sb trigonal bipyramids, an edgeedge with one SSr4Sb square pyramid, edges with two equivalent SSr4Sb trigonal bipyramids, and edges with two SSr2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ga5N by Materials Project

Sr6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Sr–Ga bond distances ranging from 3.30–3.50 Å. The Sr–N bond length is 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Sr and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4As3 by Materials Project

Sr4As3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.08–3.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.10–3.72 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to five As+2.67- atoms to form distorted SrAs5 trigonal bipyramids that share corners with three equivalent SrAs4 trigonal pyramids, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two equivalent SrAs5 trigonal bipyramids. There are a spread of Sr–As bond distances ranging from 3.11–3.46 Å. In the fifth Sr2+ site, Sr2+ is bonded to four As+2.67- atoms to form SrAs4 trigonal pyramids that share corners with six equivalent SrAs5 trigonal bipyramids and an edgeedge with one SrAs4 trigonal pyramid. There are a spread of Sr–As bond distances ranging from 3.04–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted see-saw-like geometry to four As+2.67- atoms. There are two shorter (3.09 Å) and two longer (3.22 Å) Sr–As bond lengths. There are five inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.67- atom. The As–As bond length is 2.58 Å. In the second As+2.67- site, As+2.67- is bonded to six Sr2+ atoms to form distorted edge-sharing AsSr6 pentagonal pyramids. In the third As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to six Sr2+ and one As+2.67- atom. The As–As bond length is 2.56 Å. In the fifth As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuSn2 by Materials Project

SrCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent Cu and ten Sn atoms. All Sr–Cu bond lengths are 3.51 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.58–2.75 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sr, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiSn3 by Materials Project

SrNiSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Ni and twelve Sn atoms. There are one shorter (3.75 Å) and four longer (3.81 Å) Sr–Ni bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.47–3.65 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Sr and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Sr, one Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr, two equivalent Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn3Pd by Materials Project

SrPdSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Sn atoms. All Sr–Pd bond lengths are 3.82 Å. There are a spread of Sr–Sn bond distances ranging from 3.60–3.76 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.64 Å) and four longer (2.72 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent Sr, one Pd, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.07 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2In3Rh2 by Materials Project

Sr2Rh2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to four equivalent Rh and eight In atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.53 Å. There are a spread of Sr–In bond distances ranging from 3.43–3.62 Å. Rh is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.88 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Rh atoms. In the second In site, In is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(CdSb2)6 by Materials Project

Sr11Cd6Sb12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.83- atoms. There are a spread of Sr–Sb bond distances ranging from 3.43–3.61 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with four CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Sr–Sb bond distances ranging from 3.30–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, edges with three equivalent SrSb5 trigonal bipyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.56 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with four equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent SrSb6 octahedra, an edgeedge with one SrSb5 trigonal bipyramid, edges with three equivalent CdSb4 trigonal pyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Sr–Sb bond distances ranging from 3.43–3.63 Å. In the fifth Sr2+ site, Sr2+ is bonded to five Sb+2.83- atoms to form distorted SrSb5 trigonal bipyramids that share corners with eight SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one CdSb4 trigonal pyramid, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with four equivalent SrSb5 trigonal bipyramids, and edges with two equivalent CdSb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.65 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are two shorter (3.43 Å) and four longer (3.46 Å) Sr–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with four CdSb4 tetrahedra, and edges with four SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Cd–Sb bond distances ranging from 2.83–3.32 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent SrSb6 octahedra, corners with four CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four SrSb6 octahedra, and an edgeedge with one SrSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.06 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 trigonal pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one SrSb5 trigonal bipyramid, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent SrSb6 octahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Cd–Sb bond distances ranging from 2.91–3.14 Å. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Sr2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to six Sr2+, two Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Sr2+ and one Cd2+ atom. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Sr2+ and three Cd2+ atoms. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3GaSb3 by Materials Project

Sr3GaSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.26–3.64 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.64 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.67 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with eight SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.60 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.64 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–Sb bond distances ranging from 2.71–2.82 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ga–Sb bond distances ranging from 2.69–2.84 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms. In the second Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SbSr6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se3(ClO4)2 by Materials Project

Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeO3 by Materials Project

SrGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one SrO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth 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 2.57–2.85 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with two GeO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.84 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.92 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Nb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms.

36 MATERIALS SCIENCE↗