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DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. There are two shorter (3.07 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.35–3.63 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.53 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight CeCe7Mg5 cuboctahedra, edges with ten MgCe8Mg4 cuboctahedra, faces with seven MgCe8Mg4 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.71 Å. In the second Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight MgCe8Mg4 cuboctahedra, edges with ten CeCe9Mg3 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.10–3.60 Å. In the third Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with nine MgCe8Mg4 cuboctahedra, and faces with eleven CeCe9Mg3 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.21 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. Both Ce–Ce bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3SbAs2 by Materials Project

Cr3SbAs2 is Caswellsilverite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cr–Sb bond length is 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.60 Å. In the second Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form a mixture of edge, corner, and face-sharing CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are one shorter (2.62 Å) and one longer (2.66 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the third Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.55–2.63 Å. In the fifth Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.58 Å) and one longer (2.64 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are three shorter (2.56 Å) and two longer (2.62 Å) Cr–As bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.48–2.78 Å. In the eighth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.65 Å) Cr–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.78 Å) Cr–As bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.74 Å. In the tenth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.66 Å) Cr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.77 Å) Cr–As bond lengths. In the eleventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Cr–Sb bond lengths are 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.66 Å. In the twelfth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Cr–Sb bond lengths are 2.69 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.65 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with nine MgMg5Cd7 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg7Cd5 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.11 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.18 Å. In the third Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg7Cd5 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight MgMg6Cd6 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.24 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with nine MgMg6Cd6 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight CdMg7Cd5 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.24 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg7Cd5 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.33 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg7Ti5 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg7Ti5 cuboctahedra, faces with nine TiMg7Ti5 cuboctahedra, and faces with eleven MgMg6Ti6 cuboctahedra. There are one shorter (3.02 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.10–3.31 Å. In the third Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent MgMg7Ti5 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg7Ti5 cuboctahedra, edges with fourteen MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.93–3.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen MgMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.66–2.95 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg7Ti5 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.67–3.01 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with six TiMg7Ti5 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg7Ti5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sc5(Si5Ir2)4 by Materials Project

Dy5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.16–3.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.15–3.23 Å. In the third Dy3+ site, Dy3+ is bonded to twelve Si+2.80- atoms to form distorted DySi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight ScSi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.86–3.25 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the third Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–3.00 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.14–3.21 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.45 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.36 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, four Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.34 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Dy3+, four Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, two Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. Both Si–Si bond lengths are 2.78 Å. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.28 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.31 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the seventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2 by Materials Project

CeMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight MgCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with seven CeCe4Mg8 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.50 Å. There are one shorter (3.45 Å) and two longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight CeCe4Mg8 cuboctahedra, edges with ten MgCe3Mg9 cuboctahedra, faces with eight CeCe4Mg8 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. There are three shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with nine CeCe4Mg8 cuboctahedra, and faces with eleven MgCe3Mg9 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.37–3.48 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with six CeCe4Mg8 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. There are two shorter (3.43 Å) and two longer (3.46 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. There are two shorter (2.82 Å) and two longer (3.18 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Si2 by Materials Project

Sm2Fe15Si2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seventeen Fe and two equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.27 Å. Both Sm–Si bond lengths are 3.13 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Sm–Si bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four equivalent SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. The Fe–Si bond length is 2.42 Å. In the second Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. Both Fe–Si bond lengths are 2.41 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.78 Å. Both Fe–Si bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.64 Å. The Fe–Si bond length is 2.63 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.62 Å. The Fe–Si bond length is 2.52 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. There are one shorter (2.52 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with four FeSm2Fe9Si cuboctahedra, edges with four equivalent SiSm3Fe9 cuboctahedra, faces with four equivalent SiSm3Fe9 cuboctahedra, and faces with six FeSm2Fe9Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five equivalent SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with six equivalent SiSm3Fe9 cuboctahedra, corners with nine FeSm2Fe9Si cuboctahedra, edges with eight FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2TiCr2O9 by Materials Project

BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.92 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with seven equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.88 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Zn2As9)2 by Materials Project

Ca21Zn4As18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form distorted CaAs6 octahedra that share corners with seven CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with two ZnAs4 tetrahedra, edges with three CaAs6 octahedra, edges with two ZnAs4 tetrahedra, faces with two CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ca–As bond distances ranging from 2.90–3.17 Å. In the second Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form distorted CaAs6 octahedra that share corners with eight CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with two ZnAs4 tetrahedra, edges with two CaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, faces with three CaAs6 octahedra, a faceface with one CaAs7 pentagonal bipyramid, and a faceface with one ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ca–As bond distances ranging from 2.97–3.26 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.59 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six As+2.78- atoms. There are a spread of Ca–As bond distances ranging from 2.91–3.52 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with three ZnAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, faces with three CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ca–As bond distances ranging from 2.97–3.19 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Ca–As bond distances ranging from 2.87–3.53 Å. In the seventh Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form distorted CaAs6 octahedra that share corners with six CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with four ZnAs4 tetrahedra, edges with three CaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, faces with two CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Ca–As bond distances ranging from 3.03–3.42 Å. In the eighth Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form distorted CaAs6 octahedra that share corners with seven CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with three ZnAs4 tetrahedra, edges with three CaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, faces with two CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ca–As bond distances ranging from 2.91–3.34 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As+2.78- atoms to form distorted CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with two CaAs7 pentagonal bipyramids, a cornercorner with one ZnAs4 tetrahedra, edges with three CaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, faces with four CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Ca–As bond distances ranging from 2.91–3.18 Å. In the tenth Ca2+ site, Ca2+ is bonded to seven As+2.78- atoms to form distorted CaAs7 pentagonal bipyramids that share corners with eight CaAs6 octahedra, corners with two ZnAs4 tetrahedra, an edgeedge with one CaAs7 pentagonal bipyramid, faces with six CaAs6 octahedra, and faces with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–As bond distances ranging from 3.08–3.43 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven As+2.78- atoms to form CaAs7 pentagonal bipyramids that share corners with six CaAs6 octahedra, a cornercorner with one ZnAs4 tetrahedra, an edgeedge with one CaAs7 pentagonal bipyramid, an edgeedge with one ZnAs4 tetrahedra, faces with six CaAs6 octahedra, and faces with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ca–As bond distances ranging from 3.05–3.46 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven As+2.78- atoms. There are a spread of Ca–As bond distances ranging from 2.87–3.66 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As+2.78- atoms to form ZnAs4 tetrahedra that share corners with eight CaAs6 octahedra, a cornercorner with one ZnAs4 tetrahedra, edges with four CaAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and faces with two CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Zn–As bond distances ranging from 2.56–2.71 Å. In the second Zn2+ site, Zn2+ is bonded to four As+2.78- atoms to form ZnAs4 tetrahedra that share corners with six CaAs6 octahedra, a cornercorner with one CaAs7 pentagonal bipyramid, corners with two equivalent ZnAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, an edgeedge with one CaAs7 pentagonal bipyramid, an edgeedge with one ZnAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–96°. There are a spread of Zn–As bond distances ranging from 2.54–2.62 Å. In the third Zn2+ site, Zn2+ is bonded to four As+2.78- atoms to form ZnAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two CaAs7 pentagonal bipyramids, edges with two equivalent CaAs6 octahedra, and an edgeedge with one ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. All Zn–As bond lengths are 2.61 Å. There are fourteen inequivalent As+2.78- sites. In the first As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Zn2+ atoms. In the second As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom. In the third As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fourth As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one As+2.78- atom. The As–As bond length is 2.50 Å. In the sixth As+2.78- site, As+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Zn2+, and one As+2.78- atom. The As–As bond length is 2.51 Å. In the seventh As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one As+2.78- atom. The As–As bond length is 2.55 Å. In the eighth As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one As+2.78- atom. The As–As bond length is 2.57 Å. In the ninth As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the tenth As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and one Zn2+ atom. In the eleventh As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Zn2+ atom. In the twelfth As+2.78- site, As+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth As+2.78- site, As+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg9Ti3 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and six longer (3.10 Å) Mg–Mg bond lengths. There are two shorter (3.08 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg8Ti4 cuboctahedra, corners with ten TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.09 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2ZrAl9 by Materials Project

Tb2ZrAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.99–3.02 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.99 Å) Zr–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeMn5O15 by Materials Project

Sr4CeMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.59–2.75 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to ten Ho atoms to form distorted MgHo10 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with twenty HoHo8Mg4 cuboctahedra, edges with ten HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Mg–Ho bond distances ranging from 3.44–3.55 Å. There are five inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form HoHo12 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eight equivalent MgHo10 cuboctahedra, edges with ten HoHo10Mg2 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.57 Å. In the second Ho site, Ho is bonded to four equivalent Mg and eight Ho atoms to form HoHo8Mg4 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with eighteen HoHo12 cuboctahedra, edges with fourteen HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.55 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eighteen HoHo12 cuboctahedra, faces with six equivalent MgHo10 cuboctahedra, and faces with fourteen HoHo12 cuboctahedra. There are four shorter (3.45 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fourth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo12 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo8Mg4 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. Both Ho–Ho bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2GaNi by Materials Project

Mn2NiGa crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Ga atoms to form distorted MnMn4Ga4Ni4 cuboctahedra that share corners with four equivalent MnMn4Ga4Ni4 cuboctahedra, corners with eight equivalent GaMn8Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with sixteen MnMn4Ga4Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with six equivalent GaMn8Ni4 cuboctahedra, and faces with eight MnMn4Ga4Ni4 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å. All Mn–Ni bond lengths are 2.57 Å. All Mn–Ga bond lengths are 2.69 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Ga atoms to form MnMn4Ga4Ni4 cuboctahedra that share corners with four equivalent MnMn4Ga4Ni4 cuboctahedra, corners with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, edges with sixteen MnMn4Ga4Ni4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, faces with six equivalent NiMn8Ga4 cuboctahedra, and faces with eight MnMn4Ga4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.69 Å. All Mn–Ga bond lengths are 2.57 Å. Ni is bonded to eight Mn and four equivalent Ga atoms to form NiMn8Ga4 cuboctahedra that share corners with four equivalent NiMn8Ga4 cuboctahedra, corners with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, and faces with ten MnMn4Ga4Ni4 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. Ga is bonded to eight Mn and four equivalent Ni atoms to form GaMn8Ni4 cuboctahedra that share corners with four equivalent GaMn8Ni4 cuboctahedra, corners with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, and faces with ten MnMn4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4PrMn5O15 by Materials Project

Sr4PrMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one PrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.67–2.75 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one PrO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2SnPb by Materials Project

In2PbSn crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Sn atoms to form distorted InIn8Sn4 cuboctahedra that share corners with four equivalent InIn8Sn4 cuboctahedra, corners with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent PbIn4Sn4Pb4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) In–In bond lengths. All In–Sn bond lengths are 3.51 Å. In the second In site, In is bonded to eight In and four equivalent Pb atoms to form distorted InIn8Pb4 cuboctahedra that share corners with four equivalent InIn8Pb4 cuboctahedra, corners with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent SnIn4Sn4Pb4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.30 Å. All In–Pb bond lengths are 3.57 Å. Pb is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form PbIn4Sn4Pb4 cuboctahedra that share corners with four equivalent PbIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent PbIn4Sn4Pb4 cuboctahedra. All Pb–Pb bond lengths are 3.30 Å. All Pb–Sn bond lengths are 3.54 Å. Sn is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form SnIn4Sn4Pb4 cuboctahedra that share corners with four equivalent SnIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent SnIn4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗