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DOE OSTI2020

Materials Data on Mn3V2Ga2Co by Materials Project

V2Mn3CoGa2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom. There are a spread of V–Mn bond distances ranging from 2.48–2.51 Å. The V–Co bond length is 2.52 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. There are a spread of V–Mn bond distances ranging from 2.49–2.54 Å. All V–Co bond lengths are 2.51 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Ga atoms. There are three shorter (2.51 Å) and one longer (2.52 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.51 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.50 Å. Co is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg9Al8(SiO4)12 by Materials Project

Ca3Mg9Al8(SiO4)12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.33–2.45 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 2.32–2.47 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.44 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.40 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.40 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.43 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.42 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Si–O bond lengths are 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Si–O bond lengths are 1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Sampling for Soil Carbon Stock Assessment in Rocky Agricultural Soils

Coring methods commonly employed in soil organic C (SOC) stock assessment may not accurately capture soil rock fragment (RF) content or soil bulk density (rho (sub b)) in rocky agricultural soils, potentially biasing SOC stock estimates. Quantitative pits are considered less biased than coring methods but are invasive and often cost-prohibitive. We compared fixed-depth and mass-based estimates of SOC stocks (0.3-meters depth) for hammer, hydraulic push, and rotary coring methods relative to quantitative pits at four agricultural sites ranging in RF content from less than 0.01 to 0.24 cubic meters per cubic meter. Sampling costs were also compared. Coring methods significantly underestimated RF content at all rocky sites, but significant differences (p is less than 0.05) in SOC stocks between pits and corers were only found with the hammer method using the fixed-depth approach at the less than 0.01 cubic meters per cubic meter RF site (pit, 5.80 kilograms C per square meter; hammer, 4.74 kilograms C per square meter) and at the 0.14 cubic meters per cubic meter RF site (pit, 8.81 kilograms C per square meter; hammer, 6.71 kilograms C per square meter). The hammer corer also underestimated rho (sub b) at all sites as did the hydraulic push corer at the 0.21 cubic meters per cubic meter RF site. No significant differences in mass-based SOC stock estimates were observed between pits and corers. Our results indicate that (i) calculating SOC stocks on a mass basis can overcome biases in RF and rho (sub b) estimates introduced by sampling equipment and (ii) a quantitative pit is the optimal sampling method for establishing reference soil masses, followed by rotary and then hydraulic push corers.

hammer method↗
DOE OSTI2021

Kinetically Controlled Synthesis of Rhodium Nanocrystals with Different Shapes and a Comparison Study of Their Thermal and Catalytic Properties

Here, we report the synthesis of Rh nanocrystals with different shapes by controlling the kinetics involved in the growth of preformed Rh cubic seeds. Specifically, Rh nanocrystals with cubic, cuboctahedral, and octahedral shapes can all be obtained from the same cubic seeds under suitable reduction kinetics for the precursor. The success of such a synthesis also relies on the use of a halide-free precursor to avoid oxidative etching, as well as the involvement of a sufficiently high temperature to remove Br – ions from the seeds while ensuring adequate surface diffusion. The availability of Rh nanocrystals with cubic and octahedral shapes allows for an evaluation of the facet dependences of their thermal and catalytic properties. The data from in situ electron microscopy studies indicate that the cubic and octahedral Rh nanocrystals can keep their original shapes up to 700 and 500 °C, respectively. When tested as catalysts for hydrazine decomposition, the octahedral nanocrystals exhibit almost 4-fold enhancement in terms of H 2 selectivity relative to the cubic counterpart. As for ethanol oxidation, the order is reversed, with the cubic nanocrystals being about three times more active than the octahedral sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Rb3Hg20 by Materials Project

Rb3Hg20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Hg atoms. All Rb–Hg bond lengths are 4.09 Å. There are nineteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.36 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.36 Å. In the seventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the ninth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. Both Hg–Hg bond lengths are 3.20 Å. In the twelfth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fifteenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the sixteenth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. The Hg–Hg bond length is 3.07 Å. In the seventeenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11Si5 by Materials Project

Fe11Si5 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe and five Si atoms. All Fe–Fe bond lengths are 2.42 Å. There are a spread of Fe–Si bond distances ranging from 2.39–2.44 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six Si atoms. All Fe–Si bond lengths are 2.79 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. All Si–Fe bond lengths are 2.79 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11Co5 by Materials Project

Fe11Co5 is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three Fe and five Co atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six Co atoms. There are two shorter (2.85 Å) and four longer (2.86 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to ten Fe atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Co3 by Materials Project

Fe13Co3 is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Co atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.47 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19(Mn3As4)3 by Materials Project

Li19(Mn3As4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.69 Å. There are two shorter (2.57 Å) and two longer (2.78 Å) Li–As bond lengths. In the third Li site, Li is bonded to one Mn and four As atoms to form a mixture of distorted corner and edge-sharing LiMnAs4 tetrahedra. The Li–Mn bond length is 3.01 Å. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.65 Å. There are two shorter (2.44 Å) and two longer (2.90 Å) Li–As bond lengths. In the fifth Li site, Li is bonded to two equivalent Li, one Mn, and four As atoms to form distorted LiLi2MnAs4 tetrahedra that share corners with six AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with ten LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.70 Å. The Li–Mn bond length is 2.92 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the seventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the eighth Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the ninth Li site, Li is bonded to two equivalent Li, four equivalent Mn, and four As atoms to form distorted LiLi2Mn4As4 tetrahedra that share corners with six LiLi2Mn4As4 tetrahedra, edges with four equivalent AsLi10Mn2 cuboctahedra, edges with five LiLi2MnAs4 tetrahedra, faces with two equivalent AsLi10Mn2 cuboctahedra, and faces with four equivalent LiLi2Mn4As4 tetrahedra. Both Li–Li bond lengths are 2.69 Å. All Li–Mn bond lengths are 2.99 Å. There are two shorter (2.51 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the eleventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with eight LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with seven LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.73 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the thirteenth Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.71 Å. There are a spread of Li–As bond distances ranging from 2.99–3.13 Å. In the fourteenth Li site, Li is bonded in a 9-coordinate geometry to four equivalent Li, four equivalent Mn, and five As atoms. All Li–Mn bond lengths are 2.80 Å. There are one shorter (2.81 Å) and four longer (3.02 Å) Li–As bond lengths. In the fifteenth Li site, Li is bonded in a 12-coordinate geometry to eight Li and five As atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Li–As bond lengths. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to six Li, two equivalent Mn, and five As atoms. Both Li–Mn bond lengths are 2.68 Å. There are four shorter (2.99 Å) and one longer (3.01 Å) Li–As bond lengths. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Li and four As atoms. There are two shorter (2.53 Å) and two longer (2.62 Å) Mn–As bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fifth Mn site, Mn is bonded in a 11-coordinate geometry to seven Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Mn–As bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. There are twelve inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms. In the second As site, As is bonded to eight Li and four equivalent Mn atoms to form distorted AsLi8Mn4 cuboctahedra that share corners with four equivalent AsLi8Mn4 cuboctahedra, corners with four LiMnAs4 tetrahedra, and faces with four equivalent AsLi8Mn4 cuboctahedra. 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 12-coordinate geometry to eight Li and four equivalent Mn atoms. In the fifth As site, As is bonded to twelve Li atoms to form distorted AsLi12 cuboctahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with sixteen LiLi2MnAs4 tetrahedra, edges with eight LiLi2MnAs4 tetrahedra, and faces with four equivalent AsLi12 cuboctahedra. In the sixth As site, As is bonded to ten Li and two equivalent Mn atoms to form distorted AsLi10Mn2 cuboctahedra that share corners with four equivalent AsLi10Mn2 cuboctahedra, corners with two equivalent LiLi2MnAs4 tetrahedra, edges with four equivalent LiLi2Mn4As4 tetrahedra, faces with four equivalent AsLi10Mn2 cuboctahedra, and faces with two equivalent LiLi2Mn4As4 tetrahedra. In the seventh As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to five 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 8-coordinate geometry to ten Li atoms. In the eleventh As site, As is bonded in a distorted body-centered cubic geometry to seven Li and two equivalent Mn atoms. In the twelfth As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9U9O34 by Materials Project

Sr9U9O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one UO7 pentagonal bipyramid and edges with two UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–2.63 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. There are nine inequivalent U+5.56+ sites. In the first U+5.56+ site, U+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. In the second U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.38 Å. In the third U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.70 Å. In the fourth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.37 Å. In the fifth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.44 Å. In the sixth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.68 Å. In the seventh U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.40 Å. In the eighth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and corners with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.00–2.33 Å. In the ninth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.34 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and three U+5.56+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eleventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the nineteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the thirtieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th11O26 by Materials Project

Th11La2O26 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.43 Å) and two longer (2.45 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the sixth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. La is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.50 Å) and two longer (2.51 Å) La–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the fifth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the seventh O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the eighth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eleventh O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the twelfth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the thirteenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the seventeenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the twentieth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4In2CoNi by Materials Project

Ti4CoNiIn2 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent In atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In 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 equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. 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. In is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SnPd3 by Materials Project

Mn2Pd3Sn is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are six shorter (2.75 Å) and two longer (2.83 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.66–2.83 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Mn–Pd bond lengths. There are three 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. There are three shorter (2.76 Å) and one longer (2.80 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.81 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 2.76 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.39 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.16 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.35 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.43 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.37 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.90–3.36 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.36–2.47 Å. In the third Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.48 Å. In the fourth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.48 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.34–2.49 Å. In the sixth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.47 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYMg6 by Materials Project

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InCu4Sn by Materials Project

Mn2Cu4InSn is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Cu and three equivalent Sn atoms. There are one shorter (2.68 Å) and seven longer (2.69 Å) Mn–Cu bond lengths. All Mn–Sn bond lengths are 3.10 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sn atoms. The Cu–In bond length is 2.69 Å. All Cu–Sn bond lengths are 2.69 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. There are one shorter (2.68 Å) and three longer (2.69 Å) Cu–Mn bond lengths. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In is bonded in a distorted body-centered cubic geometry to eight Cu atoms. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Cu atoms.

36 MATERIALS SCIENCE↗