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DOE OSTI2020

Materials Data on TeC2S2(BrN2)2 by Materials Project

CN2C3Te2(N3S2)2(Br)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cyanamide molecule, four hydrobromic acid molecules, and one C3Te2(N3S2)2 cluster. In the C3Te2(N3S2)2 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.59 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. The N–N bond length is 1.31 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one S2- atom. The Te–S bond length is 2.24 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Te–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNi5Sn by Materials Project

PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (3.21 Å) and three longer (3.33 Å) Sn–Pr bond lengths. All Sn–Ni bond lengths are 2.72 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. All Sn–Pr bond lengths are 3.33 Å. All Sn–Ni bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi5Sn by Materials Project

LaNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.86 Å) and twelve longer (3.22 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.23 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.99 Å) and six longer (3.23 Å) La–Ni bond lengths. All La–Sn bond lengths are 3.35 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three La, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiLa3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. Both Ni–Sn bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four Sn atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (3.23 Å) and three longer (3.35 Å) Sn–La bond lengths. All Sn–Ni bond lengths are 2.73 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All Sn–La bond lengths are 3.35 Å. All Sn–Ni bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13As3(IO3)4 by Materials Project

Ag13As3(O3I)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Ag–O bond lengths. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four AsO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.68 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.51 Å. The Ag–I bond length is 2.74 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Ag–O bond lengths. There are one shorter (2.95 Å) and one longer (2.98 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.57 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Ag–O bond lengths. Both Ag–I bond lengths are 2.83 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.77 Å. In the eighth Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- and three I1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.08–3.28 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AgO4 trigonal pyramid. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one As5+, and one I1- atom. The O–I bond length is 3.63 Å. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to seven Ag1+ and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV(Ni2Sn)2 by Materials Project

VMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.62 Å) and six longer (2.63 Å) V–Ni bond lengths. All V–Sn bond lengths are 3.03 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. All Mn–Ni bond lengths are 2.63 Å. All Mn–Sn bond lengths are 3.04 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. All Ni–V bond lengths are 2.63 Å. The Ni–Mn bond length is 2.63 Å. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. All Ni–V bond lengths are 2.63 Å. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent V, three equivalent Mn, and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14MnCrO16 by Materials Project

Mg14CrMnO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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, corners with two equivalent CrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 two equivalent CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.22 Å) Cr–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.21 Å) Mn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.12 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.15 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form OMg4Cr2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.16 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.09 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.09 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14MnNbO16 by Materials Project

Mg14NbMnO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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, corners with two equivalent NbO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 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 two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.26 Å) Nb–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.21 Å) Mn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.16 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Nb2+ atoms to form OMg4Nb2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.15 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.06 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.06 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNiW(OF)3 by Materials Project

RbWNi(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Rb–F bond lengths. W6+ is bonded to four O2- and two equivalent F1- atoms to form WO4F2 octahedra that share corners with two equivalent WO4F2 octahedra and corners with four equivalent NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.84 Å) and two longer (1.95 Å) W–O bond length. Both W–F bond lengths are 2.00 Å. Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with two equivalent NiO2F4 octahedra and corners with four equivalent WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. Both Ni–O bond lengths are 1.96 Å. There are two shorter (2.05 Å) and two longer (2.16 Å) Ni–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ni2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnMo(OF)3 by Materials Project

CsMnMoO3F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (3.04 Å) and one longer (3.20 Å) Cs–F bond lengths. Mo6+ is bonded to four O2- and two equivalent F1- atoms to form MoO4F2 octahedra that share corners with two equivalent MoO4F2 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.84 Å) and two longer (1.94 Å) Mo–O bond length. Both Mo–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaGe by Materials Project

CeGeGa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the second Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. Both Ga–Ce bond lengths are 3.24 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. All Ga–Ce bond lengths are 3.25 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six Ce and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaMg14O16 by Materials Project

BaCaMg14O16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.46 Å) Ba–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.27 Å. There are six 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 BaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.94–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 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 two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.27 Å. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.25 Å) and two longer (2.27 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and four Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Mg2+ atoms to form OBa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.16 Å. In the ninth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 1.94 Å. In the tenth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (1.94 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH24C6(N7O6)2 by Materials Project

ZnC6H24(N2O)6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four ZnC6H24(N2O)6 clusters. In each ZnC6H24(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdDy by Materials Project

DyNd crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with twelve NdNd9Dy3 cuboctahedra, edges with six equivalent NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with eight NdNd9Dy3 cuboctahedra, and faces with twelve DyNd3Dy9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.63 Å) Dy–Dy bond lengths. All Dy–Nd bond lengths are 3.62 Å. In the second Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd6Dy6 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with three equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. All Dy–Nd bond lengths are 3.66 Å. In the fourth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd3Dy9 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the fifth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with fifteen NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. There are six shorter (3.63 Å) and three longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd6Dy6 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd6Dy6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the third Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with nine DyNd6Dy6 cuboctahedra, edges with nine DyNd3Dy9 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the fourth Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Nd–Dy bond lengths are 3.66 Å. All Nd–Nd bond lengths are 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with eight YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.69 Å) and three longer (3.73 Å) La–La bond lengths. All La–Y bond lengths are 3.63 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with three equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.69 Å. All La–Y bond lengths are 3.67 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with fifteen YLa6Y6 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.69 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the third Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.67 Å. All Y–Y bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Zn3H10(CO8)2 by Materials Project

Mn4Zn3H10(CO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.94 Å) and two longer (2.01 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2CuP2(H4O5)4 by Materials Project

UPO6UCuP(H8O7)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one UCuP(H8O7)2 sheet oriented in the (0, 0, 1) direction and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UCuP(H8O7)2 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.99 Å) and one longer (2.36 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdRe2C6(N6O7)2 by Materials Project

Re2CdC6(N6O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2CdC6(N6O7)2 sheet oriented in the (-1, 0, 2) direction. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.23 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.60 Å. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fifth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. In the sixth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one O2- atom. The N–O bond length is 2.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one N1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one N1- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗