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HfSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.71–2.91 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Hf4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.
RbAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one rubidium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
NaAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one sodium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a distorted linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
KAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one potassium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
Nb2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Nb5+ atoms.
Cu8SiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.05 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent SiSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.73 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four equivalent CuSe4 trigonal pyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.28 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom.
LaYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form distorted corner-sharing OLa2Y2 trigonal pyramids.
Nb5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.72 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent P atoms. All Nb–P bond lengths are 2.65 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Nb and three equivalent Ni atoms.
K2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of K–Te bond distances ranging from 3.45–3.75 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (3.40 Å) and four longer (3.70 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with six KTe6 octahedra, edges with six KTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are two shorter (3.45 Å) and four longer (3.49 Å) K–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six KTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (3.09 Å) and two longer (3.10 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
YAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent Si atoms to form distorted YSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Y–Si bond lengths are 2.97 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent YSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Y and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiY3Al4 pentagonal bipyramids.
TbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Si atoms to form distorted TbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Tb–Si bond lengths are 2.98 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.
BaCu2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Ba–Se bond lengths are 3.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms.
UIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Ir atoms to form a mixture of face and corner-sharing UIr12 cuboctahedra. All U–Ir bond lengths are 2.86 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent U atoms.
Mg(Rh3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Rh and six equivalent P atoms to form face-sharing MgP6Rh6 cuboctahedra. All Mg–Rh bond lengths are 2.95 Å. All Mg–P bond lengths are 2.91 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Mg and four P atoms. There are two shorter (2.33 Å) and two longer (2.49 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to two equivalent Mg and six Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Rh atoms.
Eu(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent As3- atoms to form edge-sharing EuAs6 octahedra. All Eu–As bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.45 Å) and three longer (2.83 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Eu2+ and seven Cu1+ atoms.
YbAuSi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Yb–Au bond lengths. There are two shorter (3.08 Å) and four longer (3.32 Å) Yb–Si bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are four shorter (3.11 Å) and two longer (3.26 Å) Yb–Au bond lengths. There are four shorter (3.00 Å) and two longer (3.19 Å) Yb–Si bond lengths. Au1+ is bonded in a 10-coordinate geometry to six Yb3+ and three equivalent Si4- atoms. There are two shorter (2.59 Å) and one longer (2.63 Å) Au–Si bond lengths. Si4- is bonded in a 3-coordinate geometry to six Yb3+, three equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
Ca2Al2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.08 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent OCa4Al2 octahedra, corners with four equivalent OCa2Al2 tetrahedra, edges with two equivalent OCa4Al2 octahedra, and faces with four equivalent OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent OCa4Al2 octahedra and corners with two equivalent OCa2Al2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Al3+ atoms.
Sc6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Sc–Fe bond lengths are 2.62 Å. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Sc–Fe bond length is 2.96 Å. All Sc–Te bond lengths are 3.07 Å. Fe is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.