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ThMn3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Th–Ni bond lengths are 2.90 Å. Mn is bonded in a 12-coordinate geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.53 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Mn atoms.
Pb2BO3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.48 Å. There are one shorter (2.56 Å) and one longer (2.85 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.
CuTlPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.07 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom.
PbBiBO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom.
Fe2C is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Fe–C bond length. C4- is bonded to six equivalent Fe2+ atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedral tilt angles are 51°.
CuTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to one Tl1+ and three Se2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Se bond distances ranging from 2.34–2.38 Å. Tl1+ is bonded in a 9-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.96 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, four equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cu1+, three equivalent Tl1+, and one P4+ atom.
U2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are three shorter (2.44 Å) and two longer (2.49 Å) U–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.09–2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U4+ and three equivalent W2+ atoms to form CU3W3 octahedra that share corners with six equivalent CU4W2 octahedra, edges with six equivalent CU3W3 octahedra, and a faceface with one CU4W2 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. In the second C4- site, C4- is bonded to four equivalent U4+ and two equivalent W2+ atoms to form CU4W2 octahedra that share corners with twelve equivalent CU3W3 octahedra, edges with two equivalent CU4W2 octahedra, and faces with two equivalent CU3W3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°.
Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are two shorter (2.38 Å) and three longer (2.41 Å) Pu–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.11–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form CPu4W2 octahedra that share corners with twelve equivalent CPu3W3 octahedra, edges with two equivalent CPu4W2 octahedra, and faces with two equivalent CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. In the second C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with six equivalent CPu4W2 octahedra, edges with six equivalent CPu3W3 octahedra, and a faceface with one CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 39–58°.
U2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are three shorter (2.43 Å) and two longer (2.46 Å) U–C bond lengths. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.11–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U4+ and two equivalent Mo2+ atoms to form CU4Mo2 octahedra that share corners with twelve equivalent CU3Mo3 octahedra, edges with two equivalent CU4Mo2 octahedra, and faces with two equivalent CU3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. In the second C4- site, C4- is bonded to three equivalent U4+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with six equivalent CU4Mo2 octahedra, edges with six equivalent CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 40–59°.
Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.
LiSr2Ge3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are four shorter (3.43 Å) and two longer (3.46 Å) Li–Sr bond lengths. All Li–Ge bond lengths are 2.53 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.46 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.43 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
V2C is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There are a spread of V–C bond distances ranging from 2.01–2.04 Å. C4- is bonded to six equivalent V2+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.
Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.
Li6PO5Br crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Br1- atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. Both Li–Br bond lengths are 2.97 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent BrLi12 cuboctahedra. Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.
Tl(SbO3)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tl is bonded in a hexagonal planar geometry to six O atoms. There are four shorter (2.56 Å) and two longer (2.61 Å) Tl–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are two shorter (1.97 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tl and two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.
LiSr2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are a spread of Li–Sr bond distances ranging from 3.41–3.45 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Li–Ge bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.34–3.49 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
LiSr2Si3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Si atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) Li–Sr bond lengths. There are one shorter (2.54 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted face and edge-sharing SrLi4Si8 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.35–3.42 Å. In the second Sr site, Sr is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted face and edge-sharing SrLi2Si10 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.25–3.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
KTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a hexagonal planar geometry to six O atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) K–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two Ta atoms.