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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multistate resistance in TaN/(Hf,Zr)O 2 /Ta ferroelectric tunnel junctions

Ferroelectric tunnel junctions (FTJs) utilizing hafnium zirconium oxide (HZO) have emerged as promising non-volatile memory elements for microelectronics, compatible with back end of line (BEOL) complementary–metal–oxide semiconductor fabrication. This study investigates asymmetric electrode TaN/HZO/Ta devices with a 6 nm thick HZO layer as FTJs for multistate resistive memory applications. The individual FTJs exhibit a resistance ratio exceeding 10× when utilized as a binary state device, with pulsing between −1.7 and +1.4 V to set the high resistance state (HRS) and low resistance state (LRS), respectively. Following with reduced write voltage pulses allows the ferroelectric device to operate with a selection of over 32 distinct resistance states (2 5 bits) between the LRS and HRS. This work then explores the stability of the resistance states during write/read pulse cycling, along with the stability of the state after multiple read pulses. Accessing the multibit state shows stability within 50 reads with the binary state remaining stable for more than 4000 reads pulses. With their multistate tunability and versatility, FTJs hold promise as BEOL memory elements for compute-in-memory (CiM) arrays, binary digital memory, or weighted vector matrix multiplication applications with low power consumption during computations.

CMOS↗
DOE OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Isomers and Dark Matter: 180m Ta and 178m Hf [Slides]

Dark matter has attractive gravitational interactions. It does not interact with light, or has very small electromagnetic coupling. It is stable, or has a lifetime much longer than the age of the Universe. No departure model from the law of gravity explains all data, whereas particle dark matter can.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Integral Experiment Validation of Hafnium with TEX-HEU and TEX-Hf [Slides]

Lead by Lawrence Livermore National Laboratory under the U.S. Department of Energy's Nuclear Criticality Safety Program. The goal of TEX is to provide integral benchmark experiments than span the entire neutron energy spectrum and incorporate high-priority materials. TEX includes two test bed configurations providing a baseline for comparison to better understand the contribution of additional materials

Highly Enriched Uranium↗
DOE OSTI2023

The Performance of FBMC-SS in Challenging HF Channel Environments

Provide overview of FBMC-SS waveform Discuss parameters used for simulated results herein Present simulated results in challenging channel environments Cases: 2 path channel with 2nd path frequency offset 2 path MLD and “VP” channels Large narrowband interferer Highly congested interference case Highly dynamic interference case Clarify previously presented results Make conclusions from presented results

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Materials Data on Hf23Se25 by Materials Project

Hf23Se25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.78 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.79 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the ninth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the tenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. In the eleventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the twelfth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the thirteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the fourteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fifteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the sixteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the seventeenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the eighteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.77 Å. In the nineteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the twentieth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the twenty-third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. There are twenty-five inequivalent Se sites. In the first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and a faceface with one SeHf6 pentagonal pyramid. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the third Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with two SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the sixth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the seventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the eighth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the ninth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the tenth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the eleventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twelfth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the thirteenth Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the fourteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the fifteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, corners with two equivalent SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the sixteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the seventeenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and faces with two SeHf6 pentagonal pyramids. In the eighteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and a faceface with one SeHf6 pentagonal pyramid. In the nineteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twentieth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with two SeHf5 trigonal bipyramids, edges with two SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and faces with two SeHf6 pentagonal pyramids. In the twenty-first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with four SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the twenty-second Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the twenty-third Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twenty-fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twenty-fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf20Co5P11 by Materials Project

Hf20Co5P11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.19 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.22 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.68 Å. There are a spread of Hf–P bond distances ranging from 2.68–3.23 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to two Co and three P atoms. There are one shorter (2.64 Å) and one longer (2.79 Å) Hf–Co bond lengths. There are two shorter (2.73 Å) and one longer (3.24 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.61 Å) and one longer (2.73 Å) Hf–Co bond lengths. There are two shorter (2.69 Å) and one longer (2.75 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the seventh Hf site, Hf is bonded in a 6-coordinate geometry to two Co and four P atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Hf–Co bond lengths. There are two shorter (2.66 Å) and two longer (2.70 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the ninth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.55 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.77 Å. In the tenth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.52 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.78 Å. In the eleventh Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.78 Å. In the twelfth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.56 Å) and one longer (2.68 Å) Hf–Co bond lengths. There are two shorter (2.74 Å) and one longer (2.82 Å) Hf–P bond lengths. In the thirteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.67 Å) and one longer (2.92 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.67–2.79 Å. In the fourteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.70 Å) and one longer (2.91 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.64–2.78 Å. In the fifteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. In the sixteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.93 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.78 Å. In the seventeenth Hf site, Hf is bonded to two equivalent Co and three P atoms to form distorted edge-sharing HfCo2P3 trigonal bipyramids. Both Hf–Co bond lengths are 2.61 Å. There are two shorter (2.73 Å) and one longer (2.77 Å) Hf–P bond lengths. In the eighteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.74 Å. In the nineteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the twentieth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are four shorter (2.66 Å) and one longer (2.74 Å) Hf–P bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.30 Å. In the fifth Co site, Co is bonded to seven Hf atoms to form distorted CoHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. There are eleven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the ninth P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids. In the tenth P site, P is bonded to seven Hf atoms to form distorted PHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. In the eleventh P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗