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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Illinois Basin Regional DAC Hub TA-1: Feasibility (Phase-0) (Final Scientific/Technical Report)

The overall objective of this project was to complete a feasibility study for a Regional Direct Air Capture (DAC) Hub that encompasses Illinois, Indiana, and Kentucky. The geographic construct of this hub was based on the Illinois Basin – a geological area where at least seven (7) geological storage studies were conducted. The Hub was designed to assure a capacity to capture, store, and utilize at least 1,000,000 metric tons (tonnes) of CO2 from the atmosphere annually 1 metric tonnes per annum (MTA), starting from an initial capacity of 200,000 tonnes of CO2 per annum (KTA). The Hub also included:(1) clean energy providers to supply renewable energy to the DAC units; (2) geological storage facilities to inject and sequestrate the captured CO2; (3) CO2 utilization facilities that would uptake the captured CO2 and convert it into products; and (4) small business organizations that would assist in workforce development efforts for the region. This closeout report consolidates the tasks undertaken and accomplished as deliverables for the project. The project team had successfully completed all required tasks of phase 0a, confirming that the project is feasible based on the preliminary conceptual designs and operational requirements of the DAC systems. Of particular interest, the hub ownership structure was identified and was implemented in follow on projects that would transition the hub infrastructure to a build/operate phase.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Colorado (Pueblo) Regional DAC Hub TA-1: Feasibility (Phase 0a) (Final Technical Report)

This project supports the U.S. Department of Energy's (DOE) mission to reduce the environmental and climate impacts of fossil fuels and industrial processes, contributing to the goal of achieving net-zero emissions across the U.S. economy. The primary objective is to conduct a feasibility study for a Regional Direct Air Capture (DAC) Hub in the Southern Colorado region, northeast of Pueblo. The geographic construct of this hub is based on the Denver-Julesburg Basin – a geological area where a significant number of geological storage studies have been conducted (See Figure 1). The project will leverage the work of Project Eos, a CarbonSAFE Phase III study led by the Colorado School of Mines and CarbonAmerica. The DAC Hub aims to capture, store, and/or utilize at least 1,000,000 tonnes of CO 2 from the atmosphere annually. To achieve this, the project team is designing a system with an initial capacity of 100,000 tonnes per year. This feasibility-stage project will formulate the Regional DAC Hub concept and team to conduct the relevant analysis, networking and community stakeholder engagement necessary to advance the project to the design stage.

42 ENGINEERING↗
DOE OSTI2026

Lib81 ACE neutron sublibrary erratum for 190-198 Pt and 180m Ta

The ACE library based on the neutron-induced ENDF/B-VIII.1 sub-library, Lib81, was released in September 2025. This memorandum documents the release of 80 errata files for the Lib81 library, which fix a problem in the neutron capture γ-ray energy distributions. This Lib81 erratum does not correspond to an ENDF/B library erratum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Ta27S50 by Materials Project

Ta27S50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ta+3.70+ sites. In the first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ta–S bond distances ranging from 2.47–2.49 Å. In the sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the ninth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the tenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. In the eleventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the twelfth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the thirteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the fourteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the fifteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the sixteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the seventeenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the nineteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the twentieth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the twenty-first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the twenty-third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.62 Å. In the twenty-fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the twenty-sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the twenty-seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.60 Å. There are fifty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fourth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-second S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-third S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fortieth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the forty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-fifth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fiftieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta36B4C35 by Materials Project

Ta26C25Ta9C8TaBC(B)2BC1 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two boron molecules; one BC1 sheet oriented in the (0, 0, 1) direction; one Ta26C25 sheet oriented in the (0, 0, 1) direction; one Ta9C8 sheet oriented in the (0, 0, 1) direction; and one TaBC sheet oriented in the (0, 0, 1) direction. In the BC1 sheet, B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All B–C bond lengths are 1.83 Å. C4- is bonded in a distorted trigonal planar geometry to three equivalent B3+ atoms. In the Ta26C25 sheet, there are eighteen inequivalent Ta+3.56+ sites. In the first Ta+3.56+ site, Ta+3.56+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. There are one shorter (2.14 Å) and two longer (2.15 Å) Ta–C bond lengths. In the second Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.23 Å. In the third Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are five shorter (2.25 Å) and one longer (2.26 Å) Ta–C bond lengths. In the fourth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.25 Å. In the fifth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. In the sixth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Ta–C bond lengths. In the seventh Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the eighth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the ninth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the tenth Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the eleventh Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the twelfth Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the thirteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the fourteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the fifteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the sixteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the seventeenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. In the eighteenth Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.25 Å. There are fifteen inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth C4- site, C4- is bonded to six equivalent Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) C–Ta bond lengths. In the eleventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.25 Å. In the Ta9C8 sheet, there are nine inequivalent Ta+3.56+ sites. In the first Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.24 Å) and one longer (2.25 Å) Ta–C bond lengths. In the second Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–C bond distances ranging from 2.23–2.26 Å. In the third Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.26 Å. In the fourth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. In the sixth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the seventh Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.24 Å) Ta–C bond lengths. In the eighth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ta–C bond lengths. In the ninth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.24 Å. In the fourth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.24 Å. In the fifth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the TaBC sheet, Ta+3.56+ is bonded in a single-bond geometry to one C4- atom. The Ta–C bond length is 2.08 Å. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There are a spread of B–C bond distances ranging from 1.81–1.85 Å. C4- is bonded to one Ta+3.56+ and three equivalent B3+ atoms to form corner-sharing CTaB3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta22(CuS12)3 by Materials Project

Ta22(CuS12)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta+3.14+ sites. In the first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.50 Å. In the third Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.45–2.50 Å. In the sixth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the seventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the eighth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the tenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the eleventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the twelfth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the thirteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the fourteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the sixteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the seventeenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the eighteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the nineteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the twentieth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the twenty-first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.56 Å. In the twenty-second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.14+ and two equivalent Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twentieth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Ta+3.14+ atoms to form a mixture of distorted edge and corner-sharing STa6 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the thirty-first S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirty-third S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Al23 by Materials Project

Ta13Al23 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fifteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.86 Å) and two longer (3.16 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.77–3.03 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.67–3.06 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to one Ta and ten Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Al bond distances ranging from 2.76–3.07 Å. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.92 Å) and three longer (3.19 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.63–2.91 Å. In the fifth Ta site, Ta is bonded in a 11-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.96 Å) and three longer (3.25 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.76–2.92 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to three equivalent Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.69–2.89 Å. In the tenth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.74–2.92 Å. In the eleventh Ta site, Ta is bonded in a 2-coordinate geometry to five Ta and nine Al atoms. There are one shorter (3.07 Å) and one longer (3.29 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.80–3.32 Å. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.09 Å. There are a spread of Ta–Al bond distances ranging from 2.97–3.05 Å. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.98–3.00 Å. In the fourteenth Ta site, Ta is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ta–Al bond distances ranging from 2.63–2.82 Å. In the fifteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are nine shorter (3.02 Å) and three longer (3.03 Å) Ta–Al bond lengths. There are twenty-one inequivalent Al sites. In the first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with eight AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.95 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to four Ta and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.04 Å. In the fourth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.46–2.65 Å. In the fifth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa7Al5 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with three AlTa7Al5 cuboctahedra, edges with two AlTa7Al5 cuboctahedra, and faces with twelve AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.45–2.68 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.53–3.05 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. There are one shorter (2.49 Å) and two longer (2.55 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–3.07 Å. In the tenth Al site, Al is bonded in a 5-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the eleventh Al site, Al is bonded in a 6-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.01 Å. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to five Ta and four Al atoms. The Al–Al bond length is 2.88 Å. In the thirteenth Al site, Al is bonded in a 9-coordinate geometry to five Ta and four Al atoms. There are one shorter (2.66 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 10-coordinate geometry to six Ta and four Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. In the sixteenth Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with three AlTa6Al6 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.54 Å. In the seventeenth Al site, Al is bonded in a 8-coordinate geometry to two Ta and six Al atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Ta and seven Al atoms. In the nineteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are three shorter (2.55 Å) and three longer (2.86 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are one shorter (2.54 Å) and two longer (2.85 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two equivalent AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with ten AlTa6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BaTa6(Br5O)3 by Materials Project

Cs2BaTa6(OBr5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the fourth Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.72 Å. In the ninth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the tenth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eleventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.98 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. There are twenty-nine inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the ninth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the tenth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eleventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the twelfth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the thirteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fourteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fifteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the seventeenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the eighteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the nineteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twentieth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-first Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-second Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-third Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-ninth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ta24O64 by Materials Project

Li7Ta24O64 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.61 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.49 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.48 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.35 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.16 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the seventh Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the eighth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. In the ninth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the tenth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the eleventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. In the twelfth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are forty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Li and two equivalent Ta atoms. In the twelfth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the sixteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the twenty-third O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ta atoms to form distorted corner-sharing OLiTa3 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Li and two equivalent Ta atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Ta atoms. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirty-ninth O site, O is bonded in a T-shaped geometry to one Li and two equivalent Ta atoms. In the fortieth O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted T-shaped geometry to one Li and two equivalent Ta atoms. In the forty-third O site, O is bonded in a distorted linear geometry to one Li and two Ta atoms. In the forty-fourth O site, O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Al19 by Materials Project

Ta24Al19 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.64–3.43 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.93 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.79–3.07 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.65–3.21 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.27 Å. There are a spread of Ta–Al bond distances ranging from 2.84–2.89 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and nine Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.70–3.20 Å. In the sixth Ta site, Ta is bonded in a 1-coordinate geometry to five Ta and seven Al atoms. There are one shorter (2.73 Å) and one longer (3.33 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.65–3.05 Å. In the seventh Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.83–3.04 Å. There are a spread of Ta–Al bond distances ranging from 2.68–3.09 Å. In the eighth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. There are one shorter (2.67 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.70–2.86 Å. In the ninth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. The Ta–Ta bond length is 3.23 Å. There are a spread of Ta–Al bond distances ranging from 2.72–2.93 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to nine Ta and five Al atoms. There are one shorter (3.25 Å) and one longer (3.37 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.73–2.93 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and nine Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.20 Å. In the twelfth Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and eight Al atoms. There are a spread of Ta–Al bond distances ranging from 2.77–3.14 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.50–3.00 Å. In the second Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with eight AlTa12 cuboctahedra, an edgeedge with one AlTa7Al5 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.75 Å. In the third Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with ten AlTa12 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with seven AlTa7Al5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ta and four Al atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to twelve Ta atoms to form AlTa12 cuboctahedra that share corners with sixteen AlTa9Al3 cuboctahedra and faces with six AlTa7Al5 cuboctahedra. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with eight AlTa7Al5 cuboctahedra, edges with two AlTa9Al3 cuboctahedra, and faces with seven AlTa12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to nine Ta and three Al atoms to form AlTa9Al3 cuboctahedra that share corners with seven AlTa7Al5 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with six AlTa12 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.61 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with nine AlTa12 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with six AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.60 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. In the tenth Al site, Al is bonded to nine Ta and three Al atoms to form distorted AlTa9Al3 cuboctahedra that share corners with eight AlTa12 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with seven AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Ga3(TeSe2)8 by Materials Project

Ta12Ga3(TeSe2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.95–2.98 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ta–Se bond lengths. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the third Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are two shorter (2.57 Å) and one longer (2.58 Å) Ta–Se bond lengths. In the fourth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the fifth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the sixth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the seventh Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to one Te2- and five Se2- atoms. The Ta–Te bond length is 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.55–2.87 Å. In the eighth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are three shorter (2.56 Å) and one longer (2.90 Å) Ta–Se bond lengths. In the ninth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.55–2.88 Å. In the tenth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.84 Å. In the eleventh Ta+3.25+ site, Ta+3.25+ is bonded to one Te2- and five Se2- atoms to form distorted TaTeSe5 octahedra that share corners with three GaTe2Se2 tetrahedra. The Ta–Te bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.54–2.85 Å. In the twelfth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to three Te2- and one Se2- atom. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with two equivalent TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (2.64 Å) and one longer (2.65 Å) Ga–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share a cornercorner with one TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the fourth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fifth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the seventh Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the eighth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fourteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta12O31 by Materials Project

Li3Ta12O31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.68 Å. There are twelve inequivalent Ta+4.92+ sites. In the first Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. In the third Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the fourth Ta+4.92+ site, Ta+4.92+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.01 Å. In the fifth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. In the sixth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the seventh Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the eighth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the ninth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the tenth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.21 Å. In the eleventh Ta+4.92+ site, Ta+4.92+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. In the twelfth Ta+4.92+ site, Ta+4.92+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms.

36 MATERIALS SCIENCE↗