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DOE OSTI2020

Materials Data on Tl2Bi2Te3Se by Materials Project

Tl2Bi2Te3Se crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four Te2- and two equivalent Se2- atoms to form TlTe4Se2 octahedra that share corners with two equivalent BiTe4Se2 octahedra, corners with four equivalent TlTe4Se2 octahedra, edges with four equivalent TlTe5Se octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Tl–Te bond distances ranging from 3.02–3.39 Å. There are one shorter (3.04 Å) and one longer (3.43 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded to five Te2- and one Se2- atom to form TlTe5Se octahedra that share corners with two equivalent BiTe5Se octahedra, corners with four equivalent TlTe5Se octahedra, edges with four equivalent TlTe4Se2 octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Tl–Te bond distances ranging from 2.99–3.50 Å. The Tl–Se bond length is 3.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent Se2- atoms to form distorted BiTe4Se2 octahedra that share corners with two equivalent TlTe4Se2 octahedra, corners with four equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe5Se octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–Te bond distances ranging from 3.01–3.47 Å. There are one shorter (3.05 Å) and one longer (3.34 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Te2- and one Se2- atom to form BiTe5Se octahedra that share corners with two equivalent TlTe5Se octahedra, corners with four equivalent BiTe5Se octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Bi–Te bond distances ranging from 2.96–3.53 Å. The Bi–Se bond length is 3.67 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Se2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAgS by Materials Project

AgTlS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to six equivalent Tl1+ and three equivalent S2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.25–3.56 Å. There are one shorter (2.58 Å) and two longer (2.61 Å) Ag–S bond lengths. Tl1+ is bonded in a 2-coordinate geometry to six equivalent Ag1+, two equivalent Tl1+, and six equivalent S2- atoms. Both Tl–Tl bond lengths are 3.55 Å. There are a spread of Tl–S bond distances ranging from 3.12–3.64 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ag1+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTl3(SeS)2 by Materials Project

TaTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of two TaTl3(SeS)2 frameworks. Ta5+ is bonded in a tetrahedral geometry to two equivalent Se2- and two equivalent S2- atoms. Both Ta–Se bond lengths are 2.44 Å. Both Ta–S bond lengths are 2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.26 Å. Both Tl–S bond lengths are 3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.28 Å. Both Tl–S bond lengths are 3.23 Å. Se2- is bonded in a 1-coordinate geometry to one Ta5+ and three Tl1+ atoms. S2- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTlCl5O7 by Materials Project

(CaTlO4Cl5)2(O2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four trioxirane molecules and one CaTlO4Cl5 sheet oriented in the (2, 0, -1) direction. In the CaTlO4Cl5 sheet, Ca is bonded in a distorted tetrahedral geometry to three O and one Cl atom. There are two shorter (2.19 Å) and one longer (2.28 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.81 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Tl–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Cl atoms. Both O–Cl bond lengths are 2.02 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.74 Å. In the third O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ca and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn3 by Materials Project

TlIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with eight equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen equivalent InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.47 Å) Tl–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with twelve equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.47 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight equivalent In atoms to form InTl4In8 cuboctahedra that share corners with four equivalent InTl4In8 cuboctahedra, corners with eight equivalent TlIn12 cuboctahedra, edges with twenty-four InTl4In8 cuboctahedra, faces with six equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tl(FeO4)2 by Materials Project

TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.94–2.26 Å. Tl is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4TlFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. In the fifth O site, O is bonded in a see-saw-like geometry to two equivalent Sr and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4CuTeO6 by Materials Project

Tl4CuTeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.45–3.15 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–2.62 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Tl–O bond lengths. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Tl1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, four Tl1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, two Tl1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to one Cu2+, two Tl1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCr2FeO10 by Materials Project

Cr2FeTlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.74 Å) and four longer (2.01 Å) Fe–O bond length. Tl is bonded in a distorted linear geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.80 Å) Tl–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cr, one Fe, and one Tl atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cr and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Cl3 by Materials Project

Tl2Cl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2Cl3 sheets oriented in the (0, 0, 1) direction. Tl is bonded in a distorted trigonal non-coplanar geometry to six Cl atoms. There are three shorter (2.92 Å) and three longer (3.23 Å) Tl–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six equivalent Tl atoms to form distorted edge-sharing ClTl6 octahedra. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl6V7P5O31 by Materials Project

V7Tl6P5O31 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent V+4.43+ sites. In the first V+4.43+ site, V+4.43+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.43+ site, V+4.43+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the third V+4.43+ site, V+4.43+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.70–2.19 Å. In the fourth V+4.43+ site, V+4.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. In the fifth V+4.43+ site, V+4.43+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.86 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.43 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.43+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.43+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.43+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and three Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.43+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.43+ and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, three Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te2Br by Materials Project

Tl5Te2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four equivalent Te2- and two equivalent Br1- atoms to form corner-sharing TlTe4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All Tl–Te bond lengths are 3.48 Å. Both Tl–Br bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three equivalent Te2- and two equivalent Br1- atoms. There are one shorter (3.26 Å) and two longer (3.44 Å) Tl–Te bond lengths. Both Tl–Br bond lengths are 3.76 Å. Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl4O9 by Materials Project

Ca3Tl4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. There are a spread of Ca–O bond distances ranging from 2.26–2.47 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Tl–O bond distances ranging from 2.13–2.44 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Tl–O bond distances ranging from 2.19–2.44 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Tl–O bond distances ranging from 2.15–2.47 Å. In the fourth Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with three TlO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Tl–O bond distances ranging from 2.19–2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, corners with two equivalent OCa2Tl3 trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, edges with two equivalent OCa2Tl3 square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with three OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 square pyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, edges with three equivalent OCa2Tl4 octahedra, edges with two equivalent OCa2Tl3 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with two equivalent OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third O2- site, O2- is bonded to three Ca2+ and one Tl3+ atom to form OCa3Tl tetrahedra that share corners with seven OCa2Tl3 square pyramids, corners with two equivalent OCa3Tl tetrahedra, a cornercorner with one OCa2Tl3 trigonal bipyramid, edges with two equivalent OCa2Tl4 octahedra, and an edgeedge with one OCa2Tl3 square pyramid. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Tl3+ atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl3 square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with eight OCa2Tl3 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa2Tl3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCaTl4 square pyramids, corners with four equivalent OCa2Tl2 tetrahedra, corners with two equivalent OCa2Tl3 trigonal bipyramids, edges with three OCaTl4 square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with three OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Tl3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+ and four Tl3+ atoms to form OCaTl4 square pyramids that share corners with two equivalent OCa2Tl3 square pyramids, corners with three OCa3Tl tetrahedra, corners with four equivalent OCa2Tl3 trigonal bipyramids, edges with five OCaTl4 square pyramids, and an edgeedge with one OCa2Tl3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form OCa2Tl3 square pyramids that share corners with two equivalent OCaTl4 square pyramids, corners with three OCa3Tl tetrahedra, edges with five OCaTl4 square pyramids, and edges with two equivalent OCa2Tl3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and four Tl3+ atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl3 square pyramids, corners with four OCa2Tl3 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with three equivalent OCa2Tl3 square pyramids, edges with four OCa3Tl tetrahedra, and edges with three equivalent OCa2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTlO3 by Materials Project

TlNbO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4TlFe2O9 by Materials Project

TlSr4Fe2O9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one TlO5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.93–2.44 Å. Tl is bonded to five O atoms to form distorted TlO5 square pyramids that share corners with two equivalent FeO6 octahedra and corners with six equivalent TlO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the second O site, O is bonded to two equivalent Sr and three equivalent Tl atoms to form distorted OSr2Tl3 square pyramids that share corners with ten OSr4TlFe octahedra, corners with six equivalent OSr2Tl3 square pyramids, and edges with six equivalent OSr4TlFe octahedra. The corner-sharing octahedra tilt angles range from 42–93°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr5Fe octahedra, a cornercorner with one OSr2Tl3 square pyramid, edges with four equivalent OSr4TlFe octahedra, edges with three equivalent OSr2Tl3 square pyramids, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr5Fe octahedra, corners with two equivalent OSr2Tl3 square pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 10–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCo(NCl)6 by Materials Project

Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.93 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.30 Å. There are nineteen inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the sixth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the seventh N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eighth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the ninth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the tenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eleventh N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the twelfth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. In the thirteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the fifteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the sixteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. In the seventeenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the eighteenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.70 Å. In the nineteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Tl1+ and one N+0.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlS2NO8 by Materials Project

(Tl(SO4)2)2N2 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three ammonia molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.28 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl2(PO3)5 by Materials Project

CeTl2(PO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.65 Å. In the second Ce3+ site, 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 four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.47 Å. There are ten 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 1.49–1.63 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 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth 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 1.50–1.63 Å. In the fifth 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 1.49–1.63 Å. In the sixth 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 1.49–1.62 Å. In the seventh 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 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the ninth 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 1.50–1.63 Å. In the tenth 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 1.50–1.63 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗