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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AsPdS by Materials Project

PdAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent S2- atoms to form PdAs3S3 octahedra that share corners with twelve equivalent PdAs3S3 octahedra, corners with three equivalent AsPd3S tetrahedra, and corners with three equivalent SAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Pd–As bond lengths are 2.53 Å. All Pd–S bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one S2- atom to form distorted AsPd3S tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent AsPd3S tetrahedra, and corners with nine equivalent SAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The As–S bond length is 2.29 Å. S2- is bonded to three equivalent Pd4+ and one As2- atom to form SAsPd3 tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent SAsPd3 tetrahedra, and corners with nine equivalent AsPd3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(AsPd)2 by Materials Project

Nd(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.29 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AsPd)2 by Materials Project

Ce(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Ce–Pd bond lengths are 3.43 Å. All Ce–As bond lengths are 3.24 Å. Pd is bonded to four equivalent Ce, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing PdCe4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one As atom. The As–As bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(AsPd)2 by Materials Project

Pr(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Pr–Pd bond lengths are 3.40 Å. All Pr–As bond lengths are 3.32 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent As atoms. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Pd, and one As atom. The As–As bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AsPd)2 by Materials Project

Sm(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent As3- atoms to form SmAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SmAs8 hexagonal bipyramids. All Sm–As bond lengths are 3.27 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SmAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AsPd)2 by Materials Project

LaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded to eight equivalent As3- atoms to form LaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent LaAs8 hexagonal bipyramids. All La–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent LaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent LaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.57 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(AsPd)4 by Materials Project

Eu3(PdAs)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eight Pd and six As atoms. There are a spread of Eu–Pd bond distances ranging from 3.33–3.39 Å. There are four shorter (3.21 Å) and two longer (3.31 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded to four equivalent Pd and eight equivalent As atoms to form a mixture of face and edge-sharing EuAs8Pd4 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.22 Å) Eu–Pd bond lengths. All Eu–As bond lengths are 3.29 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Eu and three As atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.02 Å. There are two shorter (2.58 Å) and two longer (2.59 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–As bond lengths are 2.66 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four equivalent Eu and five Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Eu, two equivalent Pd, and one As atom. The As–As bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(AsPd)2 by Materials Project

EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.58 Å. In the second Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom. The As–As bond length is 2.57 Å. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(AsPd)4 by Materials Project

Nb5Pd4As4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Pd and five equivalent As atoms. There are a spread of Nb–Pd bond distances ranging from 2.98–3.12 Å. There are a spread of Nb–As bond distances ranging from 2.66–2.99 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent As atoms. All Nb–As bond lengths are 2.68 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nb, five equivalent Pd, and three equivalent As atoms. There are four shorter (2.92 Å) and one longer (3.13 Å) Pd–Pd bond lengths. There are two shorter (2.47 Å) and one longer (2.54 Å) Pd–As bond lengths. As is bonded in a 9-coordinate geometry to six Nb and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Substance Use and Antisocial Personality on Neuroimaging-Based Machine Learning Prediction of Schizophrenia

Abstract Background and hypothesis Neuroimaging-based machine learning (ML) algorithms have the potential to aid the clinical diagnosis of schizophrenia. However, literature on the effect of prevalent comorbidities such as substance use disorder (SUD) and antisocial personality (ASPD) on these models’ performance has remained unexplored. We investigated whether the presence of SUD or ASPD affects the performance of neuroimaging-based ML models trained to discern patients with schizophrenia (SCH) from controls. Study design We trained an ML model on structural MRI data from public datasets to distinguish between SCH and controls (SCH = 347, controls = 341). We then investigated the model’s performance in two independent samples of individuals undergoing forensic psychiatric examination: sample 1 was used for sensitivity analysis to discern ASPD (N = 52) from SCH (N = 66), and sample 2 was used for specificity analysis to discern ASPD (N = 26) from controls (N = 25). Both samples included individuals with SUD. Study results In sample 1, 94.4% of SCH with comorbid ASPD and SUD were classified as SCH, followed by patients with SCH + SUD (78.8% classified as SCH) and patients with SCH (60.0% classified as SCH). The model failed to discern SCH without comorbidities from ASPD + SUD (AUC = 0.562, 95%CI = 0.400–0.723). In sample 2, the model’s specificity to predict controls was 84.0%. In both samples, about half of the ASPD + SUD were misclassified as SCH. Data-driven functional characterization revealed associations between the classification as SCH and cognition-related brain regions. Conclusion Altogether, ASPD and SUD appear to have effects on ML prediction performance, which potentially results from converging cognition-related brain abnormalities between SCH, ASPD, and SUD.

99 GENERAL AND MISCELLANEOUS↗