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DOE OSTI2023

ES4SE Technical Assistance Program Evaluation

Technical assistance (TA) programs can provide organizations and communities with the information, tools, and resources needed to support their development and resilience goals. The Energy Storage for Social Equity (ES4SE) TA program sought to empower undeserved communities through co-development of energy storage pathways and solutions to address community-defined challenges and needs. Evaluating the design, implementation, and outcomes of TA programs like ES4SE is critical to understanding whether program and participant goals were accomplished and how to adjust the TA approach to better meet participant needs. This evaluation explores the experiences and perceptions of community participants in the ES4SE TA program.

25 ENERGY STORAGE↗
DOE OSTI2026

Estimating Return on Investment for Energy Technical Assistance Programs

The U.S. Department of Energy's Office of State and Community Energy Programs engaged the National Laboratory of the Rockies to assess the return on investment (ROI) of technical assistance (TA) programs that support state, local, and Tribal energy planning. Although TA delivers value through capacity building, stakeholder engagement, and knowledge transfer, these benefits are often intangible and challenging to monetize. This study reviews existing ROI frameworks and synthesizes the most relevant elements into a hybrid approach tailored to energy TA programs. The proposed framework integrates monetary and non-monetary outcomes through early logic model development, baseline data collection, and the use of proxies for intangible benefits. As a case study, this paper applies this approach to the Communities Local Energy Action Program (Communities LEAP), demonstrating how ROI can inform program design, data strategy, and performance assessment. Findings underscore that ROI should be applied selectively and planned from the outset to ensure data alignment and attribution accuracy. The framework offers TA practitioners a structured approach that can be leveraged for future programs to evaluate and communicate the multifaceted value of TA investments.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Evaluation Toolkit for Technical Assistance Programs

Across the United States, every home, business, industry, and government depends on abundant, reliable, and affordable electricity. Energy stakeholders have many options to improve how energy is generated, distributed, and used, but choosing the right path can be complex and challenging. To support more informed decision-making about local electricity systems, the U.S. Department of Energy (DOE) and its national laboratories provide customized technical assistance (TA) through several different programs. These TA programs are designed to support a wide range of stakeholders with a variety of needs. Technical assistance may include brief consultations with subject-matter experts, in-depth technical modeling and analysis, stakeholder engagement, and peer-to-peer exchange. Delivering effective TA is an iterative process that requires evaluation and adaptation. A comprehensive and robust evaluation framework provides the structure needed to ensure that TA programs and practitioners remain effective, responsive to industry trends, and aligned with local needs. This toolkit provides a framework—including a clear, structured process—that TA program staff can adapt to their program's goals to evaluate success.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Activation of polycystin-1 signaling by binding of stalk-derived peptide agonists

Polycystin-1 (PC1) is the protein product of thePKD1gene whose mutation causes autosomal dominant Polycystic Kidney Disease (ADPKD). PC1 is an atypical G protein-coupled receptor (GPCR) with an autocatalytic GAIN domain that cleaves PC1 into extracellular N-terminal and membrane-embedded C-terminal (CTF) fragments. Recently, activation of PC1 CTF signaling was shown to be regulated by a stalk tethered agonist (TA), resembling the mechanism observed for adhesion GPCRs. Here, synthetic peptides of the first 9- (p9), 17- (p17), and 21-residues (p21) of the PC1 stalk TA were shown to re-activate signaling by a stalkless CTF mutant in human cell culture assays. Novel Peptide Gaussian accelerated molecular dynamics (Pep-GaMD) simulations elucidated binding conformations of p9, p17, and p21 and revealed multiple specific binding regions to the stalkless CTF. Peptide agonists binding to the TOP domain of PC1 induced close TOP-putative pore loop interactions, a characteristic feature of stalk TA-mediated PC1 CTF activation. Additional sequence coevolution analyses showed the peptide binding regions were consistent with covarying residue pairs identified between the TOP domain and the stalk TA. These insights into the structural dynamic mechanism of PC1 activation by TA peptide agonists provide an in-depth understanding that will facilitate the development of therapeutics targeting PC1 for ADPKD treatment.

Life Sciences & Biomedicine - Other Topics↗
DOE OSTI2020

Materials Data on TaGa3 by Materials Project

TaGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ga atoms to form TaGa12 cuboctahedra that share corners with four equivalent TaGa12 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with sixteen equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with eight equivalent GaTa4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.91 Å) Ta–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Ta and eight Ga atoms to form GaTa4Ga8 cuboctahedra that share corners with twelve equivalent GaTa4Ga8 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with eight equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with ten equivalent GaTa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe2 by Materials Project

TaTe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.65–2.93 Å. In the third Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.94 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.89 Å) and two longer (2.91 Å) Ta–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ta15O32 by Materials Project

Ba2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ba–O bond distances ranging from 2.94–3.19 Å. There are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.95 Å) and three longer (2.08 Å) Ta–O bond lengths. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.11 Å. In the fourth Ta4+ site, Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ta4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4SiTe4 by Materials Project

Ta4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. Both Ta–Si bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the second Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. Both Ta–Si bond lengths are 2.61 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(TaS4)2 by Materials Project

Ba3Ta2S8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(TaN3)2 by Materials Project

La3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.45–2.91 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.68 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.07 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Ta+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with four equivalent TaPd12 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with sixteen equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with eight equivalent PdTa4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.82 Å) Ta–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Pd atoms. All Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with twelve equivalent PdTa4Pd8 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with eight equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with ten equivalent PdTa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPt3 by Materials Project

TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SBr7 by Materials Project

Ta3SBr7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3SBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. In the second Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. S2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4GaSe8 by Materials Project

GaTa4Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta+3.25+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent TaSe6 pentagonal pyramids. There are three shorter (2.55 Å) and three longer (2.80 Å) Ta–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent TaSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TaO8 by Materials Project

K3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (2.88 Å) K–O bond lengths. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three K, one Ta, and one O atom to form distorted OK3TaO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent OK3TaO trigonal bipyramids, and an edgeedge with one OK3TaO trigonal bipyramid. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 7-coordinate geometry to one K, one Ta, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Ta6O19 by Materials Project

Cs8Ta6O19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.42 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.84–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in an octahedral geometry to six Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TaO8 by Materials Project

Rb3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Ta, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three Rb, one Ta, and one O atom to form distorted ORb3TaO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent ORb3TaO trigonal bipyramids, and an edgeedge with one ORb3TaO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(BiS3)2 by Materials Project

Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. Bi1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.86 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Bi1+ atom.

36 MATERIALS SCIENCE↗