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DOE OSTI2020

Materials Data on BaY3Br11 by Materials Project

BaY3Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.03–3.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Br–Y bond lengths are 2.83 Å.

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Materials Data on Nb5O12F by Materials Project

Nb5O12F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three NbO7 pentagonal bipyramids, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.95–2.32 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- and one F1- atom to form NbO6F pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NbO6F pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.26 Å. The Nb–F bond length is 2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.

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Materials Data on AgGeO3 by Materials Project

AgGeO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.53 Å. Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.86 Å) and four longer (1.98 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OAg2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag2+ and two equivalent Ge4+ atoms.

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Materials Data on BaY3Cl11 by Materials Project

BaY3Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.87–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.64 Å) and four longer (2.67 Å) Y–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Cl–Y bond lengths are 2.67 Å.

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Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.42–3.13 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.19 Å) and four longer (2.21 Å) Y–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both F–Y bond lengths are 2.21 Å.

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Materials Data on Rb2TlAu3 by Materials Project

Rb2Au3Tl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Au1- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two equivalent Rb1+, eight Au1-, and two equivalent Tl1+ atoms. Both Rb–Rb bond lengths are 3.80 Å. There are a spread of Rb–Au bond distances ranging from 3.55–4.12 Å. Both Rb–Tl bond lengths are 3.97 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six Rb1+ and six Au1- atoms to form a mixture of corner, edge, and face-sharing AuRb6Au6 cuboctahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 1-coordinate geometry to six Rb1+, two equivalent Au1-, and one Tl1+ atom. The Au–Tl bond length is 2.82 Å. Tl1+ is bonded in an L-shaped geometry to two equivalent Rb1+ and two equivalent Au1- atoms.

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Materials Data on RbTeAu by Materials Project

RbAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Rb–Au bond lengths are 3.70 Å. There are four shorter (3.99 Å) and two longer (4.04 Å) Rb–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+, two equivalent Au1+, and two equivalent Te2- atoms. Both Au–Au bond lengths are 3.00 Å. Both Au–Te bond lengths are 2.65 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Au1+ atoms.

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Materials Data on MgCu by Materials Project

MgCu is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.69–2.77 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

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Materials Data on NaMg by Materials Project

NaMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Na is bonded to four equivalent Na and eight equivalent Mg atoms to form NaNa4Mg8 cuboctahedra that share corners with eight equivalent MgNa8Mg4 cuboctahedra, corners with ten equivalent NaNa4Mg8 cuboctahedra, edges with six equivalent NaNa4Mg8 cuboctahedra, edges with twelve equivalent MgNa8Mg4 cuboctahedra, faces with eight equivalent MgNa8Mg4 cuboctahedra, and faces with twelve equivalent NaNa4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.34 Å) Na–Na bond lengths. There are a spread of Na–Mg bond distances ranging from 3.42–3.60 Å. Mg is bonded to eight equivalent Na and four equivalent Mg atoms to form MgNa8Mg4 cuboctahedra that share corners with eight equivalent NaNa4Mg8 cuboctahedra, corners with ten equivalent MgNa8Mg4 cuboctahedra, edges with six equivalent MgNa8Mg4 cuboctahedra, edges with twelve equivalent NaNa4Mg8 cuboctahedra, faces with eight equivalent NaNa4Mg8 cuboctahedra, and faces with twelve equivalent MgNa8Mg4 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.29 Å) Mg–Mg bond lengths.

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Materials Data on PrAl4Co by Materials Project

PrCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Pr–Co bond length is 2.99 Å. There are a spread of Pr–Al bond distances ranging from 3.11–3.28 Å. Co is bonded in a 9-coordinate geometry to one Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.30–2.57 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Co, and eight Al atoms. There are four shorter (2.80 Å) and four longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Al atoms. There are two shorter (2.72 Å) and two longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Co, and six Al atoms. There are one shorter (2.75 Å) and one longer (2.98 Å) Al–Al bond lengths.

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Materials Data on MgTa by Materials Project

MgTa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ta atoms to form MgMg4Ta8 cuboctahedra that share corners with eight equivalent TaMg8Ta4 cuboctahedra, corners with ten equivalent MgMg4Ta8 cuboctahedra, edges with six equivalent MgMg4Ta8 cuboctahedra, edges with twelve equivalent TaMg8Ta4 cuboctahedra, faces with eight equivalent TaMg8Ta4 cuboctahedra, and faces with twelve equivalent MgMg4Ta8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Ta bond distances ranging from 3.01–3.22 Å. Ta is bonded to eight equivalent Mg and four equivalent Ta atoms to form TaMg8Ta4 cuboctahedra that share corners with eight equivalent MgMg4Ta8 cuboctahedra, corners with ten equivalent TaMg8Ta4 cuboctahedra, edges with six equivalent TaMg8Ta4 cuboctahedra, edges with twelve equivalent MgMg4Ta8 cuboctahedra, faces with eight equivalent MgMg4Ta8 cuboctahedra, and faces with twelve equivalent TaMg8Ta4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Ta–Ta bond lengths.

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Materials Data on MgU by Materials Project

MgU crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent U atoms to form distorted MgMg4U8 cuboctahedra that share corners with eight equivalent UMg8U4 cuboctahedra, corners with ten equivalent MgMg4U8 cuboctahedra, edges with six equivalent MgMg4U8 cuboctahedra, edges with twelve equivalent UMg8U4 cuboctahedra, faces with eight equivalent UMg8U4 cuboctahedra, and faces with twelve equivalent MgMg4U8 cuboctahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Mg–Mg bond lengths. There are a spread of Mg–U bond distances ranging from 3.24–3.56 Å. U is bonded to eight equivalent Mg and four equivalent U atoms to form distorted UMg8U4 cuboctahedra that share corners with eight equivalent MgMg4U8 cuboctahedra, corners with ten equivalent UMg8U4 cuboctahedra, edges with six equivalent UMg8U4 cuboctahedra, edges with twelve equivalent MgMg4U8 cuboctahedra, faces with eight equivalent MgMg4U8 cuboctahedra, and faces with twelve equivalent UMg8U4 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.80 Å) U–U bond lengths.

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Materials Data on MgZn by Materials Project

MgZn is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight equivalent Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.87–3.00 Å. Zn is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.

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Materials Data on TiPd by Materials Project

TiPd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight equivalent Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.74–2.89 Å. Pd is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.

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Materials Data on LaOsN3 by Materials Project

LaOsN3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are four shorter (2.70 Å) and four longer (2.71 Å) La–N bond lengths. Os6+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+, one Os6+, and one N3- atom. The N–N bond length is 1.27 Å. In the second N3- site, N3- is bonded to four equivalent La3+ and two equivalent Os6+ atoms to form a mixture of distorted edge, face, and corner-sharing NLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 62°.

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Materials Data on CdAgO2 by Materials Project

AgCdO2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.14–2.80 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Cd–O bond distances ranging from 2.32–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ag2+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ag2+ and four equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on SrAgO2 by Materials Project

SrAgO2 is Corundum-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are a spread of Sr–O bond distances ranging from 2.47–2.66 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.29 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ag2+ atoms to form distorted OSr2Ag2 trigonal pyramids that share corners with four equivalent OSr4Ag2 octahedra, corners with four equivalent OSr2Ag2 trigonal pyramids, and edges with four equivalent OSr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 75°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ag2+ atoms to form OSr4Ag2 octahedra that share corners with six equivalent OSr4Ag2 octahedra, corners with four equivalent OSr2Ag2 trigonal pyramids, edges with four equivalent OSr4Ag2 octahedra, and edges with four equivalent OSr2Ag2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on TiPt by Materials Project

PtTi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. There are a spread of Ti–Pt bond distances ranging from 2.76–2.86 Å. Pt2- is bonded in a 12-coordinate geometry to eight equivalent Ti2+ atoms.

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