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CNH is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules. C2+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a single-bond geometry to one C2+ atom. H1+ is bonded in a single-bond geometry to one C2+ atom.
CNH is Cyanogen Chloride-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules. C2+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a single-bond geometry to one C2+ atom. H1+ is bonded in a single-bond geometry to one C2+ atom.
N2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one N1+ and one O2- atom. The N–N bond length is 1.14 Å. The N–O bond length is 1.19 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. O2- is bonded in a single-bond geometry to one N1+ atom.
HgClBr is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromo(chloro)mercury molecules. Hg2+ is bonded in a linear geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.44 Å. The Hg–Cl bond length is 2.33 Å. Br1- is bonded in a single-bond geometry to one Hg2+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
YbSBr is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two YbSBr clusters. Yb3+ is bonded in a linear geometry to one S2- and one Br1- atom. The Yb–S bond length is 2.44 Å. The Yb–Br bond length is 2.62 Å. S2- is bonded in a distorted single-bond geometry to one Yb3+ atom. Br1- is bonded in a single-bond geometry to one Yb3+ atom.
CNO is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanic acid molecules. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.19 Å. N2- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.
Cr2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a tetrahedral geometry to four equivalent Co atoms. All Cr–Co bond lengths are 2.33 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded to one Cr and three equivalent B atoms to form a mixture of edge and corner-sharing CoCrB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
Mn2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a tetrahedral geometry to four equivalent Co atoms. All Mn–Co bond lengths are 2.32 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded to one Mn and three equivalent B atoms to form a mixture of corner and edge-sharing CoMnB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
LiV3OF11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiV3OF11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.20 Å. There are a spread of Li–F bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.18 Å. There are a spread of Li–F bond distances ranging from 1.95–2.36 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.75–2.09 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the third V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.76–2.06 Å. In the fourth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.76–2.08 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.76–2.04 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of V–F bond distances ranging from 1.81–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.
Co2P2H12O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are twelve 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Co2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom.
VFe(CuO2)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with ten OFe3Cu trigonal pyramids and edges with three equivalent OV3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å.
(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrofluoric acid molecule, two hydrogen molecules, one monofluoroamine molecule, and one TiNH3F5 cluster. In the TiNH3F5 cluster, Ti4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Ti–N bond length is 1.69 Å. There are a spread of Ti–F bond distances ranging from 1.85–1.96 Å. N3- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
K2Hg3C8(NO)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.30 Å. There are a spread of K–O bond distances ranging from 2.79–3.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Hg–N bond distances ranging from 2.09–2.69 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.05 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.
(NH4)2P4H18Te(NO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one P4H18Te(NO10)2 sheet oriented in the (1, 0, 0) direction. In the P4H18Te(NO10)2 sheet, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
MnCl4(H2O)2(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnCl4(H2O)2 clusters. In each MnCl4(H2O)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Mn–O bond lengths are 2.22 Å. All Mn–Cl bond lengths are 2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DyZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.37 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
TbZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.38 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.