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DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.50 Å. Both Mn–Ga bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to three equivalent Mn, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.48 Å. There are three shorter (2.49 Å) and one longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ni atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to ten Ni atoms.

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Materials Data on SrCu2(BO3)2 by Materials Project

SrCu2(BO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom.

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Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

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Materials Data on NaCu2H3(SO5)2 by Materials Project

NaCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.70 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. There are three 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom.

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Materials Data on Ce3UO8 by Materials Project

UCe3O8 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.15 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.44 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.33+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.33+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3U tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on Na2UF6 by Materials Project

Na2UF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.51 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.21 Å) and four longer (2.40 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing FNa2U2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.

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Materials Data on Ni2Sn4Au by Materials Project

AuNi2Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to one Au and seven Sn atoms. The Ni–Au bond length is 2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.74 Å. Au is bonded in a body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing SnNi4 tetrahedra. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.

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Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.70 Å. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.91–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent U6+ atoms.

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Materials Data on Sr2PrF6 by Materials Project

Sr2PrF6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.57 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.58 Å) Pr–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to two equivalent Sr and two equivalent Pr atoms to form a mixture of edge and corner-sharing FSr2Pr2 tetrahedra. In the second F site, F is bonded to three equivalent Sr and one Pr atom to form a mixture of edge and corner-sharing FSr3Pr tetrahedra.

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Materials Data on Na2ThF6 by Materials Project

Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.53 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Th4+ atom to form a mixture of corner and edge-sharing FNa3Th tetrahedra.

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Materials Data on La2Pd2O5 by Materials Project

La2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Pd2+ atoms to form distorted OLa3Pd2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Pd2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Pd2 trigonal bipyramids, and a faceface with one OLa3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Pd2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Pd2 trigonal bipyramids.

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Materials Data on Zr2SO3 by Materials Project

Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2ThF6 by Materials Project

K2ThF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.82 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.28 Å) and four longer (2.46 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra.

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Materials Data on Nd2Pd2O5 by Materials Project

Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Pd2+ atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent ONd4 tetrahedra, corners with eight equivalent ONd3Pd2 trigonal bipyramids, an edgeedge with one ONd4 tetrahedra, edges with five equivalent ONd3Pd2 trigonal bipyramids, and a faceface with one ONd3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen equivalent ONd3Pd2 trigonal bipyramids, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent ONd3Pd2 trigonal bipyramids.

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Materials Data on La2Cu2O5 by Materials Project

La2Cu2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Cu2+ atoms to form distorted OLa3Cu2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Cu2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Cu2 trigonal bipyramids, and a faceface with one OLa3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Cu2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Cu2 trigonal bipyramids.

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Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Ni atoms. There are six shorter (2.50 Å) and two longer (2.66 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.43–2.88 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti and one Ni atom.

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Materials Data on Ce9DyO20 by Materials Project

DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.

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Materials Data on YbCe9O20 by Materials Project

YbCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight O atoms. All Yb–O bond lengths are 2.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OYbCe3 tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the ninth O site, O is bonded to one Yb and three Ce atoms to form a mixture of edge and corner-sharing OYbCe3 tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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