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DOE OSTI2020

Materials Data on PrYMg6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MgB2H16(CO9)2 by Materials Project

Ca2MgB2H16(CO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2MgB2H16(CO9)2 sheet oriented in the (-1, 0, 2) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.11 Å) Mg–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are eight 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 0.98 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 0.99 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. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. All Fe–F bond lengths are 2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Fe–O bond lengths are 1.94 Å. There are two shorter (2.15 Å) and one longer (2.17 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. All Fe–O bond lengths are 1.96 Å. There are two shorter (2.09 Å) and one longer (2.14 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are three shorter (1.94 Å) and one longer (2.09 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.23 Å. In the sixth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.15 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. Both Fe–F bond lengths are 2.13 Å. In the eighth Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. The Fe–F bond length is 2.25 Å. In the ninth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. The Fe–O bond length is 1.91 Å. There are three shorter (2.02 Å) and two longer (2.08 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.17 Å) and one longer (2.20 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are two shorter (2.17 Å) and one longer (2.28 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. All Fe–F bond lengths are 2.12 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.10 Å) and one longer (2.18 Å) Fe–F bond lengths. In the fourteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. All Fe–F bond lengths are 2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.15 Å) Fe–F bond lengths. In the sixteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.14 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.18 Å) Fe–F bond lengths. In the eighteenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.23 Å) Fe–F bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti20(AlSi3)3 by Materials Project

Ti20(AlSi3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. Both Ti–Al bond lengths are 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.67 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.68 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Ti–Al bond lengths. There are a spread of Ti–Si bond distances ranging from 2.63–2.69 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.66 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.75 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.56 Å) and two longer (2.82 Å) Ti–Si bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.55 Å) and two longer (2.83 Å) Ti–Si bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.64 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. Both Ti–Al bond lengths are 2.62 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ti–Si bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.63 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.80 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.72 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.80 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.60–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Ti atoms. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr3Be3B3O9F4 by Materials Project

NaSr3Be3B3O9F4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are three shorter (2.25 Å) and one longer (2.42 Å) Na–F bond lengths. Sr2+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.69–3.05 Å. There are one shorter (2.46 Å) and two longer (2.56 Å) Sr–F bond lengths. Be2+ is bonded to three O2- and one F1- atom to form corner-sharing BeO3F tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) Be–O bond length. The Be–F bond length is 1.70 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Sr2+ atoms to form distorted FNaSr3 tetrahedra that share corners with four equivalent FNaSr3 tetrahedra, a cornercorner with one FNaBe3 trigonal pyramid, and edges with two equivalent FNaSr3 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Be2+ atoms to form distorted corner-sharing FNaBe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(VGa2)2 by Materials Project

Zr(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.78 Å) and eight longer (3.17 Å) Zr–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(VGa2)2 by Materials Project

Sc(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.19 Å) Sc–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are one shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9GaGe2 by Materials Project

V9GaGe2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. The V–V bond length is 2.33 Å. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Ge atoms. The V–V bond length is 2.39 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) V–Ge bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Ge atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) V–V bond lengths. The V–Ga bond length is 2.67 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) V–Ge bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.34 Å) and one longer (2.44 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) V–Ge bond lengths. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Ge bond lengths. Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one GeV12 cuboctahedra, edges with five equivalent GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with two equivalent GaV12 cuboctahedra, edges with four equivalent GeV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent GeV12 cuboctahedra. In the third Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPPd4 by Materials Project

Pd4AlP crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.54 Å. All Pd–P bond lengths are 2.45 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.44 Å) and two longer (2.48 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.42 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.43 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.73 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Pd–P bond lengths. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.66 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the ninth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.72 Å. There are two shorter (2.62 Å) and one longer (2.67 Å) Pd–P bond lengths. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.67 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.71 Å. There are one shorter (2.61 Å) and two longer (2.67 Å) Pd–P bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. All Pd–Al bond lengths are 2.67 Å. The Pd–P bond length is 2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TiGa2)2 by Materials Project

Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(VGa2)2 by Materials Project

HfV2Ga4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.16 Å) Hf–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.59 Å. All V–Ga bond lengths are 2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg3Ti4Tl2O12 by Materials Project

(BaMgTiTlO4)2MgTi2O4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaMgTiTlO4 sheets oriented in the (0, 0, 1) direction and two MgTi2O4 sheets oriented in the (0, 0, 1) direction. In each BaMgTiTlO4 sheet, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.42 Å) and four longer (2.94 Å) Ba–O bond lengths. Mg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.12 Å. Ti3+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.80 Å) and four longer (2.02 Å) Ti–O bond length. Tl1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TlO5 square pyramids. There are one shorter (2.26 Å) and four longer (2.75 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti3+ atom. In each MgTi2O4 sheet, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.41 Å. Ti3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH22C5N18O17 by Materials Project

ZnC3H12(N3O)3(C(NO2)3)2(NH2)3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, four trinitromethane molecules, four water molecules, and two ZnC3H12(N3O)3 clusters. In each ZnC3H12(N3O)3 cluster, Zn2+ is bonded in an octahedral geometry to three N+0.56- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.22 Å. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 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+0.56- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 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+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fourth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.40 Å. The N–H bond length is 1.02 Å. In the sixth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- 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 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 CoB10H23C13 by Materials Project

CoB6C11H17(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C11H17 clusters. In each CoB6C11H17 cluster, Co1+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.03–2.26 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.91+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.21 Å. In the third B3+ site, B3+ is bonded in a water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are eleven inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one C4- atom. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to one Co1+, four B3+, and one C4- atom. The C–C bond length is 1.52 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the eighth C4- site, C4- is bonded in a 3-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.42 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the tenth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the eleventh C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Rh7 by Materials Project

Nd23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.87 Å) and two longer (3.62 Å) Nd–Rh bond lengths. The Nd–Cd bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.47 Å) and one longer (3.62 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.40 Å. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.66 Å. In the fourth Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Rh bond lengths. There are two shorter (3.53 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the sixth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Nd–Rh bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Nd–Rh bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.92 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Nd–Rh bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.53 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgH5(SO5)2 by Materials Project

KMgH5SO9SO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one sulfur monoxide molecule and one KMgH5SO9 ribbon oriented in the (1, 0, 0) direction. In the KMgH5SO9 ribbon, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.16 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 1.00 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Ga2Sn by Materials Project

V9Ga2Sn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.32 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Sn bond lengths are 2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. The V–V bond length is 2.32 Å. Both V–Ga bond lengths are 2.70 Å. Both V–Sn bond lengths are 2.75 Å. In the third V site, V is bonded in a 6-coordinate geometry to six V and four Ga atoms. There are one shorter (2.33 Å) and four longer (2.99 Å) V–V bond lengths. There are two shorter (2.69 Å) and two longer (2.73 Å) V–Ga bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.31–2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) V–Ga bond lengths. Both V–Sn bond lengths are 2.75 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to four V, three Ga, and one Sn atom. There are one shorter (2.35 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.64 Å) and two longer (2.70 Å) V–Ga bond lengths. The V–Sn bond length is 2.76 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.54 Å) V–V bond lengths. Both V–Ga bond lengths are 2.69 Å. Both V–Sn bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. In the third Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent GaV12 cuboctahedra, and faces with eight equivalent GaV12 cuboctahedra. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share an edgeedge with one GaV12 cuboctahedra, edges with five equivalent SnV12 cuboctahedra, and faces with eight GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗