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At least 1,369 records · Page 76
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DOE OSTI2020

Materials Data on Y5(SiSb)2 by Materials Project

Y5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Si and three equivalent Sb atoms to form distorted YSi3Sb3 pentagonal pyramids that share corners with three equivalent YSi4Sb2 octahedra, corners with ten equivalent YSi3Sb3 pentagonal pyramids, edges with seven equivalent YSi3Sb3 pentagonal pyramids, faces with two equivalent YSi4Sb2 octahedra, and faces with two equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Y–Si bond distances ranging from 2.95–3.05 Å. There are a spread of Y–Sb bond distances ranging from 3.15–3.19 Å. In the second Y site, Y is bonded to four equivalent Si and two equivalent Sb atoms to form YSi4Sb2 octahedra that share corners with four equivalent YSi4Sb2 octahedra, corners with twelve equivalent YSi3Sb3 pentagonal pyramids, and faces with eight equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.06 Å) and two longer (3.08 Å) Y–Si bond lengths. Both Y–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Y2(PO4)3 by Materials Project

Rb2Y2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.49 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.50 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Y–O bond lengths are 2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Y, and one P atom. In the second O site, O is bonded in a distorted linear geometry to two Rb, one Y, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(GeSb)2 by Materials Project

Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Rh3 by Materials Project

Y7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Y–Rh bond lengths are 2.81 Å. In the second Y site, Y is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.84 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Y–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU2(BRh)12 by Materials Project

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFe3 by Materials Project

YFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.05 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.22 Å) Y–Fe bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the fourth Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form MgY9Mg3 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY9Mg3 cuboctahedra, and faces with sixteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.46 Å. There are six shorter (3.46 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.40–3.50 Å. In the second Y site, Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve equivalent YY8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Mg by Materials Project

MgY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Y atoms. There are eight shorter (3.39 Å) and six longer (3.92 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Y atoms. All Y–Y bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaCaY(C2O7)3 by Materials Project

NaBa3CaY(C2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.58 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba, one Y, and one C atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ca, and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba, one Y, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two O atoms. There is one shorter (1.36 Å) and one longer (1.41 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ba, one Ca, and one O atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ba, one Ca, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SiNi)2 by Materials Project

Y3(NiSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Si atoms. Both Y–Ni bond lengths are 2.79 Å. There are four shorter (2.98 Å) and one longer (3.08 Å) Y–Si bond lengths. In the second Y site, Y is bonded to eight equivalent Ni and four equivalent Si atoms to form a mixture of edge and face-sharing YSi4Ni8 cuboctahedra. All Y–Ni bond lengths are 3.12 Å. All Y–Si bond lengths are 3.12 Å. Ni is bonded in a 9-coordinate geometry to six Y, one Ni, and two equivalent Si atoms. The Ni–Ni bond length is 2.36 Å. Both Ni–Si bond lengths are 2.34 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3MnB7 by Materials Project

Y3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.73 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.68 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Mn–B bond distances ranging from 2.27–2.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Y and three B atoms. There is one shorter (1.90 Å) and two longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Y, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Mn, and three B atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 8-coordinate geometry to four equivalent Y, two equivalent Mn, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pd2 by Materials Project

Y3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in an octahedral geometry to six equivalent Pd atoms. All Y–Pd bond lengths are 3.01 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (2.90 Å) and three longer (3.10 Å) Y–Pd bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.91–3.33 Å. Pd is bonded in a 9-coordinate geometry to eight Y and one Pd atom. The Pd–Pd bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(CuGe)4 by Materials Project

Y3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form distorted edge-sharing YGe6 octahedra. There are four shorter (2.95 Å) and two longer (3.02 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.06 Å) Y–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Y, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.50–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcY3 by Materials Project

AcY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Y atoms to form AcY12 cuboctahedra that share corners with four equivalent AcY12 cuboctahedra, corners with eight equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen equivalent YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are eight shorter (3.69 Å) and four longer (3.70 Å) Ac–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ac and eight Y atoms to form YAc4Y8 cuboctahedra that share corners with twelve equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Ac and eight equivalent Y atoms to form YAc4Y8 cuboctahedra that share corners with four equivalent YAc4Y8 cuboctahedra, corners with eight equivalent AcY12 cuboctahedra, edges with twenty-four YAc4Y8 cuboctahedra, faces with six equivalent AcY12 cuboctahedra, and faces with twelve YAc4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3In5 by Materials Project

Y3In5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.21–3.69 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Y–In bond distances ranging from 3.30–3.69 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to six Y and two equivalent In atoms. Both In–In bond lengths are 3.11 Å. In the second In site, In is bonded in a 5-coordinate geometry to five Y and three In atoms. There are one shorter (3.27 Å) and two longer (3.35 Å) In–In bond lengths. In the third In site, In is bonded in a 9-coordinate geometry to six Y and three In atoms. Both In–In bond lengths are 3.18 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms. The In–In bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(CuSn)4 by Materials Project

Y3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Sn atoms to form distorted edge-sharing YSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.18 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. All Y–Cu bond lengths are 3.19 Å. There are two shorter (3.19 Å) and four longer (3.28 Å) Y–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Y, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ML-based Micro-CT SOFC Microstructure Models (from Kent 2026 Microstructural Augmentation paper)

Overview -------------------------- This repository contains datasets from the manuscript **"Enhanced Generalizability to Deep-Learning Quantification of 3D Microstructural Characteristics through Microstructurally Aware Augmentation of Scarce Data"** (*William F. Kent, Rochan Bajpai, Rachel C. Kurchin, William K. Epting, Harry W. Abernathy, Paul A. Salvador. Submitted 2026*). The methods are also described in the dissertation **Data Intensive Analysis of Solid Oxide Cell Microstructures** (*Doctoral dissertation, Carnegie Mellon University, 2025*). The datasets here are trained convolutional neural network (CNN) models for predicting key microstructural properties of solid oxide cell (SOC) electrodes from low-res, 2-channel 3D images, as well as some helpful code. The parameters for input images are provided in the paper. Sample data is provided in the file `Combined_anode_aug_dual_1k_examples` - that particular data was used to train `anode_all_aug.pth` and will work most accurately with that model. Please familiarize yourself with all caveats on accuracy and applicability, as detailed in the associated paper. Usage -------------------------- The basic usage is as follows, assuming `model_fn` is the path to the .pth file, and `X` is 2-channel input image(s) of the proper dimensions (either one image of shape `[2,12,24,24]`, or a batch of N input images of shape `[N,2,12,24,24]`): from CNN_inferencer import load_model_for_inference model = load_model_for_inference(model_fn) y_predicted = model(X) The model object automatically handles input scaling and output de-scaling based on the way the models were trained - in other words, pass in a 2-channel micro-CT image, and it will output microstructural property values in real units. ## Other model object attributes Note that model has useful attributes other than its forward pass model(X). * `model.output_descaler` - returns the output descaler object. Model does the de-scaling when generating inferences, but you may want to re-use this de-scaler on other values to e.g. compare predictions to ground truth from already-scaled training data. * `model.prop_names` - Gives the property names of the predicted y values, in order. Only exists if there's an output scaler as part of the model object, which there will be in the models provided here. ## Usage with sample data Here is a short script to use with the included sample data. from CNN_inferencer import display_predictions, load_model_for_inference, calculate_mape, parity_plot import h5py import numpy as np model_fn = 'anode_all_aug.pth' data_fn = 'Combined_anode_aug_dual_1k_examples.h5' N_samples = 200 figure_outdir = '.' model = load_model_for_inference(model_fn) with h5py.File(data_fn,'r') as f: XX = f['X'] #These are the 2-channel 3D images yy = f['y'] #These are the ground-truth microstructural properties, but they have been scaled for training - need to de-scale below N = XX.shape[0] #How many images total in the input data file #Run inferences on N_samples random samples from XX. #Run in a batch, much more efficient than one at a time. ii = np.random.choice(N,N_samples,replace=False) ii.sort() y_pred = model(XX[ii]) #Get the original/true (but normalized/scaled) values from the training dataset... #Because they were normalized, they are not in real units yet. So let's also de-scale them using model.output_scaler. y_true = model.output_scaler.transform(yy[ii]) #Let's display actual values for just 5 random ones for i in np.random.choice(N_samples,5,replace=False): display_predictions(y_true[i], y_pred[i], model.prop_names) #Make parity plots for each property (ground truth vs predicted values) #Also label each plot with the mean abs. percent error (MAPE) of the predicted values for i,key in enumerate(model.prop_names): mape = calculate_mape(y_true[:,i], y_pred[:,i]) parity_plot(y_true[:,i], y_pred[:,i], figure_outdir, key, extra_title=f' ({mape:.2f}% MAPE)')

3D microstructure↗
DOE OSTI2020

Antifoam Development for Eliminating Flammability Hazards and Decreasing Cycle Time in the Defense Waste Processing Facility

The Savannah River National Laboratory (SRNL) was requested to develop a new antifoam control method for the Defense Waste Processing Facility’s (DWPF) Chemical Process Cell (CPC). SRNL completed testing of both chemical and nonchemical foam controls. The nonchemical foam controls were either ineffective (or worse, created more foam) or impractical (a water spray can control foam, but excessive water is needed). As a result, the focus of this study was on finding a superwetter or commercial antifoam for controlling foam. Thirty potential antifoams were tested as part of this study. A series of tests were developed to help screen out ineffective alternatives including: 1. Spreading testing of superspreaders, 2. Foam column testing with physical simulants, 3. Boiling testing with physical and chemical simulants, 4. Days-only Sludge Receipt and Adjustment Tank (SRAT) process simulations with sludge (containing noble metals and mercury), Precipitate Reactor Feed Tank (PRFT), and Slurry Mix Evaporator Feed Tank (SEFT) simulants in the RC1 Reaction Calorimeter (purchased for antifoam testing), and 5. Around-the-clock SRAT and Slurry Mix Evaporator (SME) process simulations with sludge(containing noble metals and mercury), PRFT, and SEFT simulants in the RC1 Reaction Calorimeter. Evonik Surfynol® MD20, a commercially available defoamer, was relatively effective in controlling foam, while remaining chemically stable in SRAT and SME processing across the pH range of 4 to 13. No degradation products were detected in the offgas, in the condensate or in the SRAT and SME products. In nitric-glycolic acid flowsheet testing, 250 mg/kg Evonik Surfynol® MD20 was needed for foam control compared to 1,625 mg/kg for Antifoam 747, DWPF’s current antifoam. In nitric-formic acid flowsheet testing, 1,125 mg/kg of Evonik Surfynol® MD20 was needed to control foam throughout the SRAT and SME cycles. The commercially available superspreader Momentive™ Y-17112 was even more effective than Evonik Surfynol® MD20 as both a defoamer and an antifoam. Not only was the foam destroyed upon addition but also was less persistent between additions. It was the most effective antifoam in testing using both the nitric-glycolic acid flowsheet and the nitric-formic acid flowsheet. In nitric-glycolic acid flowsheet testing, only 100 mg/kg Momentive™ Y-17112 was needed to control foam throughout the SRAT and SME cycles. In nitric-formic acid flowsheet testing, 300 mg/kg Momentive™ Y-17112 was needed to control foam throughout the SRAT and SME cycles. Momentive™ Y-17112 is also resistant to hydrolysis as demonstrated by its chemical stability in SRAT and SME processing across the pH range of 4 to 13 and lack of degradation products in offgas or condensate. Both candidates were effective as potential replacements for Antifoam 747, with Y-17112 demonstrating superior foam control. During nitric-glycolic flowsheet testing 50% less antifoam was needed when using Momentive™ Y-17112 compared to MD20. During nitric-formic flowsheet testing 75% less antifoam was needed when using Momentive™ Y-17112 compared to MD20. Foam remediated with Momentive™ Y-17112 was less persistent throughout testing. In addition, no degradation products were detected in the offgas, in the condensate or in the SRAT and SME products. Based on this testing, Momentive™ Y-17112 is clearly superior to Evonik Surfynol® MD20 and Antifoam 747, especially for the nitric-formic acid flowsheet processing; it is recommended that Momentive™ Y-17112 replace Antifoam 747 in DWPF. An antifoam addition strategy is recommended for both the nitric-glycolic acid flowsheet and the nitric-formic acid flowsheet. Implementation of Momentive™ Y-17112 is expected to decrease SRAT and SME boiling times by up to 50%, eliminate the issues resulting from Antifoam 747 degradation products, and minimize foamovers. To validate the effectiveness of these defoaming agents, SRNL recommends irradiation of a SRAT or SME product simulant containing fresh antifoam. The goal of this testing is to determine whether the irradiation causes decomposition of the antifoam that would make it less effective or produce new species in the offgas or slurry. This testing began in April 2020. An evaluation should be completed to determine the thermolytic hydrogen and methane generation rate in downstream equipment, including the High-Level Waste evaporators.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗