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DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.

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Materials Data on Ba2(Ni3B2)3 by Materials Project

(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.

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Materials Data on KH3F4 by Materials Project

KH3F4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.74 Å) and two longer (3.10 Å) K–F bond lengths. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and three equivalent H1+ atoms.

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Materials Data on Rb6Cl4O by Materials Project

Rb6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing RbCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Rb–O bond length is 2.72 Å. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Rb1+ atoms.

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Materials Data on K4MnBr6 by Materials Project

K4MnBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.58 Å. Mn2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Mn–Br bond lengths are 2.73 Å. Br1- is bonded to five K1+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on AgC4N3 by Materials Project

Ag(CN)3C crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of four methane molecules and four Ag(CN)3 clusters. In each Ag(CN)3 cluster, Ag1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.14 Å) and two longer (2.24 Å) Ag–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.

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Materials Data on Sr4PdO6 by Materials Project

Sr4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded to five Sr2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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Materials Data on K2Mo9S11 by Materials Project

K2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 2.99–3.46 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.22+ atoms.

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Materials Data on Cs6Cl4O by Materials Project

Cs6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing CsCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–64°. The Cs–O bond length is 2.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.47–3.87 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.

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Materials Data on Rb6Br4O by Materials Project

Rb6OBr4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to one O2- and five Br1- atoms to form a mixture of distorted edge, face, and corner-sharing RbBr5O octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Rb–O bond length is 2.76 Å. There are a spread of Rb–Br bond distances ranging from 3.42–3.77 Å. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Rb1+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to eight equivalent Rb1+ atoms.

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Materials Data on BaBe13 by Materials Project

BaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Ba–Be bond lengths are 3.15 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to two equivalent Ba and ten Be atoms to form a mixture of edge, corner, and face-sharing BeBa2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.41 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra.

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Materials Data on NpBe13 by Materials Project

NpBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Np atoms to form distorted BeNp2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeNp2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.34 Å. Both Be–Np bond lengths are 2.99 Å. Np is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on ZrBe13 by Materials Project

Be13Zr crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.12 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeZr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.16–2.31 Å. Both Be–Zr bond lengths are 2.93 Å. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on LaCo13 by Materials Project

LaCo13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Co atoms. All La–Co bond lengths are 3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve equivalent Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded to two equivalent La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with twenty-eight CoCo12 cuboctahedra, edges with eight equivalent CoLa2Co10 cuboctahedra, and faces with twenty-five CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.66 Å.

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Materials Data on Ba3(CrS3)2 by Materials Project

Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- is bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on DyBe13 by Materials Project

Be13Dy crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Dy atoms to form distorted BeDy2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeDy2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.32 Å. Both Be–Dy bond lengths are 2.99 Å. Dy is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on RbBO2 by Materials Project

RbBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing RbO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.09 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms.

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Materials Data on Na2Ta4O11 by Materials Project

Na2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.98–2.45 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ta5+ atoms.

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