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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

GridLAB-D Technical Support Document: Residential Equivalent Thermal Parameter Model

GridLAB-D is a power distribution systems simulation and analysis tool developed by Pacific Northwest National Laboratory. Although GridLAB-D and its underlying residential load model has been used in a variety of power systems analyses, comprehensive documentation of the derivation of the residential house model has not been formally published. The purpose of this technical support document is to serve as a comprehensive resource for the thermal dynamics modeling and house definition implemented in GridLAB-D. It covers model derivation, parameter definitions, and implementation steps in the codebase.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Vitrification of Hanford Tank 241-AW-105 Waste and Equivalent Simulant

Hanford Site nuclear waste is to be vitrified at the Waste Treatment and Immobilization Plant (WTP), which is a part of the safe and efficient retrieval, treatment, and disposal mission of the U.S. Department of Energy - Hanford Field Office. A portion of Hanford tank 241-AW-105 (referred to herein as AW-105) waste was retrieved by Hanford Tank Waste Operations and Closure (H2C) and transferred to Pacific Northwest National Laboratory (PNNL). Compared to previously received and vitrified wastes (AP-107, AP-101, AN-107 and AP-105), the concentration of potassium in AW-105 was greater by an order of magnitude.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Immediate effects of acute Mars mission equivalent doses of SEP and GCR radiation on the murine gastrointestinal system-protective effects of curcumin-loaded nanolipoprotein particles (cNLPs)

Introduction: Missions beyond low Earth orbit (LEO) will expose astronauts to ionizing radiation (IR) in the form of solar energetic particles (SEP) and galactic cosmic rays (GCR) including high atomic number and energy (HZE) nuclei. The gastrointestinal (GI) system is documented to be highly radiosensitive with even relatively low dose IR exposures capable of inducing mucosal lesions and disrupting epithelial barrier function. IR is also an established risk factor for colorectal cancer (CRC) with several studies examining long-term GI effects of SEP/GCR exposure using tumor-prone APC mouse models. Studies of acute short-term effects of modeled space radiation exposures in wildtype mouse models are more limited and necessary to better define charged particle- induced GI pathologies and test novel medical countermeasures (MCMs) to promote astronaut safety. Methods: In this study, we performed ground-based studies where male and female C57BL/6J mice were exposed to γ-rays, 50 MeV protons, or 1 GeV/n Fe-56 ions at the NASA Space Radiation Laboratory (NSRL) with histology and immunohistochemistry endpoints measured in the first 24 h post-irradiation to define immediate SEP/GCR-induced GI alterations. Results: Our data show that unlike matched γ-ray controls, acute exposures to protons and iron ions disrupts intestinal function and induces mucosal lesions, vascular congestion, epithelial barrier breakdown, and marked enlargement of mucosa-associated lymphoid tissue. We also measured kinetics of DNA double-strand break (DSB) repair using gamma-H2AX- specific antibodies and apoptosis via TUNEL labeling, noting the induction and disappearance of extranuclear cytoplasmic DNA marked by gamma-H2AX only in the charged particle-irradiated samples. We show that 18 h pre-treatment with curcumin-loaded nanolipoprotein particles (cNLPs) delivered via IV injection reduces DSB-associated foci levels and apoptosis and restore crypt villi lengths. Discussion: These data improve our understanding of physiological alterations in the GI tract immediately following exposures to modeled space radiations and demonstrates effectiveness of a promising space radiation MCM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Li34(YSb2)13 by Materials Project

Li34(YSb2)13 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.26 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.16 Å. In the fourth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.12 Å) and three longer (3.21 Å) Li–Sb bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.02 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.31 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.16 Å) and three longer (3.19 Å) Li–Sb bond lengths. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.70 Å) and one longer (2.91 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.13 Å) and three longer (3.20 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.16 Å) and three longer (3.17 Å) Li–Sb bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.15 Å) and three longer (3.18 Å) Li–Sb bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.88 Å) Li–Sb bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.69 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.72 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.72 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.71 Å) and one longer (2.81 Å) Li–Sb bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.70 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Zn11Ge12 by Materials Project

Li13Zn11Ge12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the third Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the sixth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the seventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the eighth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the ninth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. In the tenth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the eleventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.67 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. There are one shorter (2.67 Å) and three longer (2.69 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. All Zn–Ge bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.71 Å) Zn–Ge bond lengths. In the sixth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.70 Å) Zn–Ge bond lengths. In the seventh Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.69 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the eighth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the ninth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the tenth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the eleventh Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. In the seventh Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the eighth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six equivalent GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the ninth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the tenth Ge site, Ge is bonded to six Li and two Zn atoms to form edge-sharing GeLi6Zn2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sr2Sm5(Cu3O7)5 by Materials Project

Ba8Sr2Sm5(Cu3O7)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.46 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.47 Å. There are thirteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. The O–Cu bond length is 2.22 Å. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the twelfth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBa4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.44 Å. Both O–Cu bond lengths are 1.99 Å. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.46 Å. Both O–Cu bond lengths are 1.95 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ge by Materials Project

Ca7Ge is beta-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with twelve equivalent CaCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with twelve CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. In the third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the ninth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the tenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eleventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twelfth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the thirteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventeenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the nineteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twentieth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-second Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. The Ca–Ca bond length is 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. Both Ca–Ge bond lengths are 3.72 Å. Ge is bonded to twelve Ca atoms to form distorted GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, and faces with eighteen CaCa10Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗