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DOE OSTI2020

Materials Data on Rb(IO3)3 by Materials Project

Rb(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.43 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.47 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and two I atoms. There are one shorter (1.87 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.57 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.87 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to six O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2(GePt3)3 by Materials Project

Lu2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Lu–Pt bond distances ranging from 2.95–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.71 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two Ge4+ atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.72 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.46 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La3Pb3I13O40 by Materials Project

La3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.83 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2(GePt3)3 by Materials Project

Er2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Er–Pt bond distances ranging from 2.96–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Er3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.71 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Er3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.73 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.63–2.91 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrSi2Ni9 by Materials Project

PrNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Pr, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.62 Å. All Ni–Si bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to two equivalent Pr, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiPr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Mo7O22 by Materials Project

Cs2Mo7O22 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.58 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2Si2Pt3 by Materials Project

Sc2Pt3Si2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.89–3.22 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to six equivalent Sc3+, three Pt2-, and three equivalent Si atoms. There are one shorter (2.88 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to four equivalent Sc3+, four equivalent Pt2-, and four equivalent Si atoms. All Pt–Si bond lengths are 2.48 Å. Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3Pb3I13O40 by Materials Project

Nd3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.81 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbMg6Mo by Materials Project

RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.17–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. Both Mg–Mo bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.39 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are one shorter (3.06 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.46 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.59 Å. Mo is bonded in a 8-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmI3O10 by Materials Project

SmO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sm and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.35 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2In(IO3)6 by Materials Project

Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2In(IO3)6 by Materials Project

Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.32 Å. In is bonded in an octahedral geometry to six O atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) In–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on EuZn11 by Materials Project

EuZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.31–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Zn atoms. All Zn–Zn bond lengths are 2.81 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmSi2Ni9 by Materials Project

SmNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Sm, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Sm, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing NiSm2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. There are one shorter (2.33 Å) and one longer (2.37 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm(IO3)3 by Materials Project

Tm(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU11(GeO19)2 by Materials Project

KU11(GeO19)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.85 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded to six O atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) U–O bond lengths. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six UO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two U and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg14O15 by Materials Project

CsRbMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.52 Å) Cs–O bond lengths. Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent RbO5 trigonal bipyramids, and edges with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are four shorter (2.40 Å) and one longer (2.47 Å) Rb–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one RbO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.93–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 1.95–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with two MgO6 octahedra, and edges with two equivalent RbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mg–O bond distances ranging from 2.13–2.65 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.15–2.39 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with two equivalent RbO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.91–2.45 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.08 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent RbO5 trigonal bipyramids, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 1.97–2.58 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.57 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–73°. In the second O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, corners with three OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 27–80°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–27°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with six OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbMg5 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–21°. In the sixth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with five ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with six OCsRbMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the seventh O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with six OCsRbMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with four OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 5–14°. In the tenth O2- site, O2- is bonded to one Cs1+, one Rb1+, and four Mg2+ atoms to form distorted OCsRbMg4 octahedra that share corners with four equivalent OCsRbMg4 octahedra, corners with two OMg5 square pyramids, edges with five ORbMg5 octahedra, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Ga16Pd7 by Materials Project

Hf6Pd7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent Ga atoms. All Hf–Pd bond lengths are 3.22 Å. All Hf–Ga bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing PdHf4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗