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DOE OSTI2020

Materials Data on LiTlPd2 by Materials Project

LiPd2Tl is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to eight equivalent Pd and four equivalent Tl atoms to form LiTl4Pd8 cuboctahedra that share corners with four equivalent LiTl4Pd8 cuboctahedra, corners with eight equivalent TlLi4Pd8 cuboctahedra, edges with eight equivalent LiTl4Pd8 cuboctahedra, faces with four equivalent LiTl4Pd8 cuboctahedra, and faces with six equivalent TlLi4Pd8 cuboctahedra. All Li–Pd bond lengths are 2.83 Å. All Li–Tl bond lengths are 2.97 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Pd–Tl bond lengths are 2.83 Å. Tl is bonded to four equivalent Li and eight equivalent Pd atoms to form TlLi4Pd8 cuboctahedra that share corners with four equivalent TlLi4Pd8 cuboctahedra, corners with eight equivalent LiTl4Pd8 cuboctahedra, edges with eight equivalent TlLi4Pd8 cuboctahedra, faces with four equivalent TlLi4Pd8 cuboctahedra, and faces with six equivalent LiTl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Tl by Materials Project

Tb2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eight Tb and six equivalent Tl atoms. There are two shorter (3.38 Å) and six longer (3.57 Å) Tb–Tb bond lengths. All Tb–Tl bond lengths are 3.57 Å. In the second Tb site, Tb is bonded to six equivalent Tb and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing TbTb6Tl5 trigonal bipyramids. There are three shorter (3.14 Å) and two longer (3.38 Å) Tb–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Tl by Materials Project

Nd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eight Nd and six equivalent Tl atoms. There are two shorter (3.49 Å) and six longer (3.67 Å) Nd–Nd bond lengths. All Nd–Tl bond lengths are 3.67 Å. In the second Nd site, Nd is bonded to six equivalent Nd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing NdNd6Tl5 trigonal bipyramids. There are three shorter (3.23 Å) and two longer (3.49 Å) Nd–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SiSe4 by Materials Project

Tl4SiSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.70 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent SiSe4 tetrahedra, and an edgeedge with one SiSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.21–3.54 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.43 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.88 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with three equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.30–2.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded to five Tl1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeTl5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ThTl3F7 by Materials Project

ThTl3F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.55 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.43–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.14 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Th4+ and two Tl1+ atoms to form distorted FTh2Tl2 tetrahedra that share corners with four FTl6 octahedra, corners with two equivalent FTh2Tl2 tetrahedra, an edgeedge with one FTl6 octahedra, and an edgeedge with one FTh2Tl2 tetrahedra. The corner-sharing octahedra tilt angles range from 12–61°. In the second F1- site, F1- is bonded to six Tl1+ atoms to form FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra, edges with two equivalent FTl6 octahedra, edges with two equivalent FTh2Tl2 tetrahedra, and faces with two equivalent FTl6 octahedra. In the third F1- site, F1- is bonded to six Tl1+ atoms to form distorted FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra and faces with two equivalent FTl6 octahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ and two Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Th4+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl2(CdSb)3 by Materials Project

Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tl2Au4S3 by Materials Project

Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.36 Å. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S2- atoms. Both Au–Tl bond lengths are 3.21 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. Tl1+ is bonded in a 1-coordinate geometry to four Au1+, one Tl1+, and six S2- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–S bond distances ranging from 2.98–3.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Au1+ and four equivalent Tl1+ atoms to form distorted edge-sharing STl4Au2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Au1+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TlAu by Materials Project

Li2AuTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Au atoms to form distorted corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.89 Å. In the second Li site, Li is bonded to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.89 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Au–Tl bond lengths are 2.89 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Tl by Materials Project

Dy2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eight Dy and six equivalent Tl atoms. There are two shorter (3.37 Å) and six longer (3.55 Å) Dy–Dy bond lengths. All Dy–Tl bond lengths are 3.55 Å. In the second Dy site, Dy is bonded to six equivalent Dy and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing DyDy6Tl5 trigonal bipyramids. There are three shorter (3.13 Å) and two longer (3.37 Å) Dy–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb5Tl3 by Materials Project

Tb5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Tb–Tl bond lengths are 3.23 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Tb–Tl bond distances ranging from 3.18–3.67 Å. Tl is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Tl by Materials Project

Sm2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eight Sm and six equivalent Tl atoms. There are two shorter (3.44 Å) and six longer (3.62 Å) Sm–Sm bond lengths. All Sm–Tl bond lengths are 3.62 Å. In the second Sm site, Sm is bonded to six equivalent Sm and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing SmSm6Tl5 trigonal bipyramids. There are three shorter (3.19 Å) and two longer (3.44 Å) Sm–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Hg2S3ClO12 by Materials Project

Hg2Tl3S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.21–2.54 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.87 Å. The Hg–Cl bond length is 2.35 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.90–3.57 Å. The Tl–Cl bond length is 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.78–3.44 Å. The Tl–Cl bond length is 3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, one Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2OsCBr2OF3 by Materials Project

Os2Tl4COBr4F6CO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formaldehyde molecules and one Os2Tl4COBr4F6 sheet oriented in the (-1, 0, 2) direction. In the Os2Tl4COBr4F6 sheet, there are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Os–Br bond lengths. There are two shorter (2.02 Å) and one longer (2.12 Å) Os–F bond lengths. In the second Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. Both Os–Br bond lengths are 2.48 Å. There are a spread of Os–F bond distances ranging from 2.02–2.10 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.10 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two F1- atoms. Both Tl–F bond lengths are 2.91 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one O2- and four F1- atoms. The Tl–O bond length is 3.19 Å. There are a spread of Tl–F bond distances ranging from 2.67–2.98 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a distorted single-bond geometry to one Tl1+ and one C4+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Os1+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Os1+ and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Os1+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiTbTl2 by Materials Project

LiTbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Tl by Materials Project

Yb2Tl is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing YbTl4 tetrahedra. There are a spread of Yb–Tl bond distances ranging from 3.19–3.28 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.37–3.69 Å. Tl is bonded in a 9-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six equivalent TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Rb5Ta(TlAs2)2 by Materials Project

Rb5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one Tl1+ and five As3- atoms. The Rb–Tl bond length is 3.67 Å. There are one shorter (3.75 Å) and four longer (3.99 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.73 Å) and one longer (3.83 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.57–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.75 Å) and one longer (3.84 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.42–3.82 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Rb1+ and two As3- atoms. There are one shorter (2.78 Å) and one longer (2.93 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.86 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Rb1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Tl by Materials Project

Gd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing GdGd6Tl5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.41 Å) Gd–Tl bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent Tl atoms. Both Gd–Gd bond lengths are 3.41 Å. All Gd–Tl bond lengths are 3.59 Å. Tl is bonded in a 11-coordinate geometry to eleven Gd atoms.

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