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DOE OSTI2023

Cutting-Edge Operations Concepts: Intelligent Infrastructure, Cooperative Driving, Signal Control, and Curbside Management

The objective of this breakout session at the NREL Mobility workshop was to examine emerging traffic operations concepts built on key detection technology such as radars, lidars, and imaging recognition - and identify challenges and paths forward to integrate into our current roadway system. The key objective were to identify the opportunities for intelligent infrastructure to support near-term safety, equity, energy, and congestion mitigation goals, while supporting longer term connected-automated vehicle objectives. In the plenary session, Eric Raamot, from the USDOT Highly Automated Safety Systems Office challenged the participants to think broadly about the roll of standards and reference architecture to provide both an accelerated rollout of intelligent infrastructure, but also a repeatable and supportable framework upon which many infrastructure owners and operators (IOOs) could utilize for their implementation purposes.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

A Transactive Approach for Service Restoration Utilizing Customer Load Flexibility and Grid-Edge Resources: Preprint

This paper develops a transactive energy system model to restore electricity to customers in an isolated distribution system after an outage. The model engages a variety of customer types -- prosumers, flexible loads, critical/noncritical customers, and distributed generators -- as active participants in the restoration process. Unlike many existing transactive approaches, the proposed model is developed for service restoration and accounts for various customer types and their \textit{autonomy} and \textit{privacy} through an iterative approach to determine the optimal market price, while maintaining system-level power flow and voltage constraints. The advantages of the proposed approach are numerically validated on a modified IEEE 123-bus test system.

distributed energy resources↗
DOE OSTI2024

A Transactive Approach for Service Restoration Utilizing Customer Load Flexibility and Grid-Edge Resources

This paper develops a transactive energy system model to restore electricity to customers in an isolated distribution system after an outage. The model engages a variety of customer types -- prosumers, flexible loads, critical/noncritical customers, and distributed generators -- as active participants in the restoration process. Unlike many existing transactive approaches, the proposed model is developed for service restoration and accounts for various customer types and their autonomy and privacy through an iterative approach to determine the optimal market price, while maintaining system-level power flow and voltage constraints. The advantages of the proposed approach are numerically validated on a modified IEEE 123-bus test system.

distributed energy resources↗
DOE OSTI2025

MSU IETC ML for Modbus (AN EDGE)

This study explores machine learning for decoding Modbus RTU data using K-Nearest Neighbors (KNN) models. An initial KNN model trained on 8,000 packets achieved 95.15% accuracy. Although ML improves generalization, accuracy still falls short of deterministic methods. These findings have implications for Modbus traffic analysis, intrusion detection in industrial networks, and adaptive error correction in real-time monitoring systems. By refining ML-based decoding, future work could enable more efficient anomaly detection and predictive maintenance in industrial automation and cybersecurity applications.

Communication Protocol↗
DOE OSTI2025

MSU IETC LSTM Ethernet Decode (AN EDGE)

This research explores the ability of machine learning to perform signal separation of an Ethernet style encoded, full-duplex communication. Typical signal separation currently requires an active tap of the communication line, followed by a recombination and retransmission of the data. The purpose of this research is to study a passive approach to data acquisition from a full-duplex signal. The machine learning model used in this research is a long-short-term memory recurrent neural network (LSTM-RNN). The results show that the LSTM was largely successful in recreating the transmission signal from the measured data points, though the separated signals have not yet been tested using a decoding method.

Full Duplex Signals↗
DOE OSTI2020

Materials Data on Li3CoNi3O8 by Materials Project

Li3CoNi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.89 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. There are nine inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (1.91 Å) and two longer (2.12 Å) Ni–O bond lengths. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the seventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. In the eighth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the ninth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 1.99–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with three equivalent OLi3Ni3 octahedra, corners with six OLi2CoNi2 square pyramids, edges with three OLi3CoNi2 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share corners with three equivalent OLi3CoNi2 octahedra, corners with three equivalent OLi2CoNi2 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3CoNi2 octahedra, and edges with four OLi2CoNi2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2Ni3 square pyramids, edges with four OLi3CoNi2 octahedra, and edges with four OLi2CoNi2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share corners with three equivalent OLi3CoNi2 octahedra, corners with three equivalent OLi2CoNi2 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with three equivalent OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with three OLi3CoNi2 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with three equivalent OLi3CoNi2 octahedra, corners with six OLi2CoNi2 square pyramids, edges with three OLi3Ni3 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the tenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with three equivalent OLi3Ni3 octahedra, corners with three equivalent OLi2Ni3 square pyramids, an edgeedge with one OLi3CoNi2 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co2Ni5O12 by Materials Project

Li4Co2Ni5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. There are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are fifteen inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the second Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the third Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the fourth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. In the fifth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 2.02–2.21 Å. In the seventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. In the eighth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the ninth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. In the tenth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are three shorter (2.10 Å) and three longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.88–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.90–2.17 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.14 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ni–O bond distances ranging from 1.87–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.93–2.12 Å. In the seventeenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Ni–

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Nb4(Ni3O8)3 by Materials Project

Li11Nb4(Ni3O8)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three NiO6 octahedra, edges with two NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four LiO6 octahedra, edges with two NbO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three NiO6 octahedra, edges with two NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four LiO6 octahedra, edges with two NbO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with three NbO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are nine inequivalent Ni+1.89+ sites. In the first Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 2.10–2.14 Å. In the second Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two NbO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 2.10–2.12 Å. In the third Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two NbO6 octahedra, corners with three LiO6 octahedra, edges with two NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fourth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with three NbO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ni–O bond distances ranging from 2.09–2.36 Å. In the fifth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three NbO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the sixth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. In the seventh Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two NbO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.10–2.12 Å. In the eighth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two NbO6 octahedra, corners with three LiO6 octahedra, edges with two NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the ninth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three NbO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi2NbNi3 octahedra and edges with twelve OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Ni+1.89+ atoms to form OLi2NbNi3 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to three Li1+, one N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn7Cr5O36 by Materials Project

Li24Cr5Mn7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are five inequivalent Cr+5.80+ sites. In the first Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fourth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the fifth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+2.71+ site, Mn+2.7

36 MATERIALS SCIENCE↗