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DOE OSTI2020

Materials Data on BaGe2O5 by Materials Project

BaGe2O5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, edges with three equivalent GeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent GeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent GeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.86–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsAuI3 by Materials Project

CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.

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Materials Data on Tl2CuI3 by Materials Project

CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgCl3 by Materials Project

CsAgCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight AgCl6 octahedra. There are four shorter (3.70 Å) and eight longer (3.81 Å) Cs–Cl bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.42 Å) and four longer (2.78 Å) Ag–Cl bond lengths. In the second Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (3.14 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two Ag2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2O5 by Materials Project

ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.

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Materials Data on Cs2CuF6 by Materials Project

Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsC8 by Materials Project

CsC8 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve C+0.12- atoms to form face-sharing CsC12 cuboctahedra. All Cs–C bond lengths are 3.38 Å. There are five inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. All C–C bond lengths are 1.44 Å. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. Both C–C bond lengths are 1.44 Å. In the third C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. The C–C bond length is 1.44 Å. In the fourth C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. All C–C bond lengths are 1.44 Å. In the fifth C+0.12- site, C+0.12- is bonded in a trigonal planar geometry to three C+0.12- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti13O22 by Materials Project

Ba2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with fourteen TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are five inequivalent Ti+3.08+ sites. In the first Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the second Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with five TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the third Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fourth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with six TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are four shorter (2.05 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.08+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti+3.08+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti+3.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.08+ atoms.

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Materials Data on KC8 by Materials Project

KC8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to twelve C+0.12- atoms to form edge-sharing KC12 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.06 Å) K–C bond lengths. There are two inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and three C+0.12- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to one K1+ and three C+0.12- atoms. The C–C bond length is 1.43 Å.

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DOE OSTI2020

Materials Data on HfAg2S3 by Materials Project

Ag2HfS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with eight equivalent AgS4 tetrahedra and edges with three equivalent HfS6 octahedra. There are four shorter (2.56 Å) and two longer (2.58 Å) Hf–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent HfS6 octahedra and corners with two equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ag–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hf4+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hf4+ and three Ag1+ atoms.

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DOE OSTI2020

Materials Data on NaSn2Cl5 by Materials Project

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgBr4 by Materials Project

Li2MgBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.77 Å) and two longer (2.79 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share edges with two equivalent MgBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form a mixture of corner and edge-sharing BrLi4Mg square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Bi2O9 by Materials Project

Bi2Ge3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.19 Å) and three longer (2.73 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.

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Materials Data on UNb2O7 by Materials Project

UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuW3Cl7 by Materials Project

W3CuCl7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe2 by Materials Project

CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReF8 by Materials Project

CsReF8 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted edge-sharing CsF12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.25 Å) Cs–F bond lengths. Re7+ is bonded in a 8-coordinate geometry to eight F1- atoms. There is four shorter (1.92 Å) and four longer (1.94 Å) Re–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 Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAl5Ni2 by Materials Project

ZrNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.95 Å) Zr–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths.

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