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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Ni(WO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ni(WO4)2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.42 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and one Ni4+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Li2Fe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLi2FeW trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiFeW2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Fe2+ atom.
NdCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Nd–O bond distances ranging from 2.39–2.41 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.73 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent W6+ atoms.
EuCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.75 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.36 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two W6+ atoms.
LiSm(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two W6+ atoms.
LiPr(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.
PrCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms.
LiLa(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms.
CeCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.30 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms.
LiNd(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two W6+ atoms.
LiCe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two W6+ atoms.
SmCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.32 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms.
TbCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.61 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.72 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.21 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.30 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the fifth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.28 Å. In the sixth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.26 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.46 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tb3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom.
RbIn(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (3.15 Å) and six longer (3.47 Å) Rb–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent InO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All In–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.
RbYb(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.30 Å) and six longer (3.59 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.29 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.