Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cubic”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7NbN4 by Materials Project

Li7NbN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent NbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.19 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.24 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.26 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Nb–N bond length. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. All N–Li bond lengths are 2.11 Å. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are one shorter (2.15 Å) and three longer (2.24 Å) N–Li bond lengths. The N–Nb bond length is 1.97 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Nb bond length is 1.99 Å. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. In the sixth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the seventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the eighth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the ninth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Nb bond length is 1.99 Å. In the tenth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Nb bond length is 1.99 Å. In the eleventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. The N–Nb bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sb5O12 by Materials Project

Yb3Sb5O12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are eleven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the third Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the fourth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the sixth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the seventh Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the eighth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the ninth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the tenth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.49 Å. There are eighteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the ninth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the tenth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the twelfth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the seventeenth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. In the eighteenth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. O2- is bonded to two Yb3+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing OYb2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23(MnAs)20 by Materials Project

Li23(MnAs)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Li–Mn bond lengths. There are two shorter (2.63 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Li–As bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Mn bond lengths. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. All Li–As bond lengths are 2.68 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.73 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.65 Å) and two longer (2.70 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.70 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the eighth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.68 Å. There are two shorter (2.81 Å) and four longer (3.14 Å) Li–As bond lengths. In the ninth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Li–Mn bond lengths. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the tenth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.91 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.55 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. The Mn–Li bond length is 2.77 Å. All Mn–As bond lengths are 2.56 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–As bond lengths. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. There are eighteen inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the second As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the third As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fourth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fifth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the seventh As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the ninth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the tenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the eleventh As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the twelfth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the thirteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the fourteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the fifteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixteenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. All As–Li bond lengths are 2.68 Å. In the seventeenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the eighteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca10Mn7V12O48 by Materials Project

Na3Ca10V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. There are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.62 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the ninth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are twelve inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the fourth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the fifth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. In the sixth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the seventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the eighth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the ninth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the tenth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the eleventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the twelfth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.73 Å) and three longer (1.76 Å) V–O bond length. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.20 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.20 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.20 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-eighth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fortieth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Y2Al7Cr2SiO24 by Materials Project

Ca4Y2Cr2Al7SiO24 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.58 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.56 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.52 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.05 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.86–1.95 Å. In the third Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.87–1.95 Å. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five AlO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.03 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is one shorter (1.76 Å) and three longer (1.79 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–2.04 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Cr+4.50+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the thirtieth O2- site, O2- is bonded to two Ca2+, one Cr+4.50+, and one Al3+ atom to form distorted corner-sharing OCa2AlCr trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Cr+4.50+, and one Al3+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr+4.50+, and one Al3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3(SbO6)2 by Materials Project

Li5La3Sb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.83 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.64 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.83 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.72 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.67 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.70 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.72 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.75 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the eighth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share corners with three OLi3La2Sb octahedra and a cornercorner with one OLi2La2Sb square pyramid. The corner-sharing octahedra tilt angles range from 0–56°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share a cornercorner with one OLi3La2Sb octahedra, a cornercorner with one OLi2La2Sb square pyramid, and edges with two OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 10°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted corner-sharing OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 24°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi2La2Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 19°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2S

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.92–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.75 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.58 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.63 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.09 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 20–57°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted OLi3La2Nb octahedra that share a cornercorner with one OLi3La2Nb octahedra, a cornercorner with one OLiLa2Nb tetrahedra, and a faceface with one OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7GaAg12 by Materials Project

Mg7Ag12Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. All Mg–Ag bond lengths are 2.87 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.31 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eleven Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.86–3.31 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. All Mg–Ag bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted body-centered cubic geometry to eleven Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.86–3.30 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are one shorter (2.86 Å) and seven longer (2.87 Å) Mg–Ag bond lengths. In the seventh Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are seven shorter (2.87 Å) and one longer (2.88 Å) Mg–Ag bond lengths. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Ag site, Ag is bonded to four Mg and four Ag atoms to form a mixture of distorted edge, corner, and face-sharing AgMg4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.87 Å. In the third Ag site, Ag is bonded in a 8-coordinate geometry to seven Mg and one Ag atom. The Ag–Ag bond length is 2.87 Å. In the fourth Ag site, Ag is bonded in a body-centered cubic geometry to five Mg and three equivalent Ga atoms. All Ag–Ga bond lengths are 2.87 Å. In the fifth Ag site, Ag is bonded in a 8-coordinate geometry to four Mg, three equivalent Ag, and one Ga atom. All Ag–Ag bond lengths are 2.87 Å. The Ag–Ga bond length is 2.86 Å. In the sixth Ag site, Ag is bonded in a body-centered cubic geometry to seven Mg and one Ga atom. The Ag–Ga bond length is 2.87 Å. In the seventh Ag site, Ag is bonded in a 8-coordinate geometry to five Mg and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.87 Å. In the eighth Ag site, Ag is bonded in a body-centered cubic geometry to eight Mg atoms. In the ninth Ag site, Ag is bonded in a 8-coordinate geometry to four Mg, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.88 Å. All Ag–Ga bond lengths are 2.87 Å. In the tenth Ag site, Ag is bonded to four Mg and four Ag atoms to form a mixture of distorted edge, corner, and face-sharing AgMg4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.87 Å. In the eleventh Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. In the twelfth Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. In the thirteenth Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ag–Mg bond lengths. There are seven shorter (2.87 Å) and one longer (2.88 Å) Ag–Ag bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Fe8Si3Ge by Materials Project

Mn4Fe8GeSi3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe and six Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.38–2.44 Å. There are three shorter (2.80 Å) and three longer (2.81 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.42–2.49 Å. All Mn–Ge bond lengths are 2.81 Å. All Mn–Si bond lengths are 2.81 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. There are three shorter (2.42 Å) and one longer (2.49 Å) Fe–Mn bond lengths. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. In the fourth Fe site, Fe is bonded in a body-centered cubic geometry to four Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.42 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. In the seventh Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to six Mn and eight Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sn2Pd5 by Materials Project

Mn3Pd5Sn2 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are six shorter (2.77 Å) and two longer (2.78 Å) Mn–Pd bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.71–2.81 Å. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.75 Å) and six longer (2.76 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.80 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Pd–Mn bond distances ranging from 2.71–2.77 Å. The Pd–Sn bond length is 2.80 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.77 Å) and one longer (2.79 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EPCAPE-PT-LANL Measurements: Wideband Integrated Bioaerosol Sensor

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Wideband Integrated Bioaerosol Sensor (Droplet Measurements Technology) Data Notes: The WIBS is an online single-particle measurement that detects FBAPs (within a size range of 0.5 - 30 microns in diameter) based on the excitation and emission wavelengths of the individual particles. Using two xenon lamps, the WIBS excites FBAPs at 280 nm and 370 nm. Their emission is detected across two wavebands of 310-400 nm and 420-650 nm. We classified the FBAPs into seven different categories (A, B, C, AB, BC, AC, and ABC) using the classification scheme in Perring et. al. (2015) [1]. Averaged number concentration of FBAPs (total and by category) and particles that non-fluorescent bioaerosols particles (NFBAPs). In separate files, we also present one-minute-averaged size distributions and the asymmetry factor (AF, a surrogate for shape) of all FBAPs and NFBAPs. The logarithmic bin width of the size bins are the same as the average bin width of the AOS's optical particle counter (OPC, Grimm) for the range of sizes in which they overlap (26 bins from 0.5 - 30 microns). AF of the particles ranges from 0-100 and is divided into five bins with a linear spacing at increments of 20. The smallest AF bin represents more spherical particles while the largest bin represents more rod-shaped particles. [1] Perring, A. E., et al. (2015), Airborne observations of regional variation in fluorescent aerosol across the United States, J. Geophys. Res. Atmos., 120, 1153–1170, doi:10.1002/2014JD022495. Abstract and description of the campaign can be found here : https://www.arm.gov/research/campaigns/amf2023epcape-pt-lanl. Files data_10min_WIBS_AFDist.csv Header: - FBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of FBAPs detected during the measurement. - NFBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of non-fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of NFBAPs detected during the measurement. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. AF Bins: • Bin 1: 0 – 20 [unitless] • Bin 2: 21 – 40 [unitless] • Bin 3: 41 – 60 [unitless] • Bin 4: 61 – 80 [unitless] • Bin 5: 81 – 100 [unitless] Files data_10min_WIBS_Conc.csv Header: - NumberConcentrationA[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel A, measured in particles per cubic centimeter. - NumberConcentrationB[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel B, measured in particles per cubic centimeter. - NumberConcentrationC[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel C, measured in particles per cubic centimeter. - NumberConcentrationAB[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and B, measured in particles per cubic centimeter. - NumberConcentrationBC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels B and C, measured in particles per cubic centimeter. - NumberConcentrationAC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and C, measured in particles per cubic centimeter. - NumberConcentrationABC[/cm3]: Combined number concentration of bioaerosol particles detected by all three fluorescence channels A, B, and C, measured in particles per cubic centimeter. - NumberConcentrationNFBAP[/cm3]: Number concentration of non-fluorescent bioaerosol particles, measured in particles per cubic centimeter. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Files data_10min_WIBS_SizeDist.csv Header: - FBAP_SizeDist[/cm3]_Bin_1 to FBAP_SizeDist[/cm3]_Bin_26: Number concentrations of FBAP in each of 26 size bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle sizes, capturing the size distribution of FBAPs detected during the measurement. - NFBAP_SizeDist[/cm3]_Bin_1 to NFBAP_SizeDist[/cm3]_Bin_26: Number concentrations of NFBAP in each of 26 size bins, measured in particles per cubic centimeter. Similar to FBAP, each bin covers a specific range of particle sizes, detailing the size distribution of NFBAPs detected. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Size Bins: • Bin 1: 0.48 to 0.57 μm • Bin 2: 0.57 to 0.67 μm • Bin 3: 0.67 to 0.79 μm • Bin 4: 0.79 to 0.93 μm • Bin 5: 0.93 to 1.1 μm • Bin 6: 1.1 to 1.29 μm • Bin 7: 1.29 to 1.52 μm • Bin 8: 1.52 to 1.8 μm • Bin 9: 1.8 to 2.11 μm • Bin 10: 2.11 to 2.5 μm • Bin 11: 2.5 to 2.94 μm • Bin 12: 2.94 to 3.46 μm • Bin 13: 3.46 to 4.08 μm • Bin 14: 4.08 to 4.81 μm • Bin 15: 4.81 to 5.67 μm • Bin 16: 5.67 to 6.68 μm • Bin 17: 6.68 to 7.88 μm • Bin 18: 7.88 to 9.29 μm • Bin 19: 9.29 to 10.96 μm • Bin 20: 10.96 to 12.92 μm • Bin 21: 12.92 to 15.23 μm • Bin 22: 15.23 to 17.96 μm • Bin 23: 17.96 to 21.17 μm • Bin 24: 21.17 to 24.96 μm • Bin 25: 24.96 to 29.43 μm • Bin 26: 29.43 to 34.70 μm

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ti8Co3NiSn4 by Materials Project

Ti8Co3NiSn4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four equivalent Sn atoms. All Ti–Co bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.79 Å. All Ti–Sn bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16La3Co11(Cu4O23)2 by Materials Project

Sr16La3Co11(Cu4O23)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are sixteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.65 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.69 Å. In the seventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the eighth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the ninth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.76 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Sr–O bond lengths. In the eleventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.50 Å) and four longer (2.77 Å) Sr–O bond lengths. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.81 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.79 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. In the second Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the seventh Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the eighth Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.76–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.97 Å) Co–O bond length. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two equivalent Cu atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the sixth O site, O is bonded in a linear geometry to four equivalent Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the ninth O site, O is bonded in a linear geometry to four equivalent La and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four equivalent La and two Co atoms. In the eleventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventeenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighteenth O site, O is bonded in a 6-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9PrF20 by Materials Project

Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the ninth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are seven shorter (2.48 Å) and one longer (2.49 Å) Pr–F bond lengths. There are twenty inequivalent F sites. In the first F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa3Pr tetrahedra and edges with six FCa4 tetrahedra. In the second F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fifth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the tenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the eleventh F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twelfth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirteenth F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventeenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twentieth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10U4O27 by Materials Project

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.63 Å. In the ninth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrU4O10 by Materials Project

U4ZrO10 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.36 Å. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the eighth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.36 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.33 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.31 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra.

36 MATERIALS SCIENCE↗