Materials Data on Tl(BH)6 by Materials Project
Tl(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight thallium molecules.
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Materials Data on TlCl2 by Materials Project
TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.
36 MATERIALS SCIENCE↗
Materials Data on TlBr2 by Materials Project
TlTlBr4 is Iron carbide-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four thallium molecules and four TlBr4 clusters. In each TlBr4 cluster, Tl is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Tl–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Tl atom. In the second Br site, Br is bonded in a single-bond geometry to one Tl atom.
36 MATERIALS SCIENCE↗
Materials Data on TlClO4 by Materials Project
TlClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four thallium molecules and four ClO4 clusters. In each ClO4 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
36 MATERIALS SCIENCE↗
Materials Data on Tl3SiTe3 by Materials Project
(Tl)3SiTe3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve thallium molecules and two SiTe3 clusters. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.53–2.55 Å. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.
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Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project
(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t
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Materials Data on Na2Nb18Tl7(PO8)9 by Materials Project
Na2Nb18Tl5(PO8)9(Tl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two thallium molecules and one Na2Nb18Tl5(PO8)9 framework. In the Na2Nb18Tl5(PO8)9 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.53 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.52 Å. There are eighteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.81 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.78 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.66 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.85 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.93 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a linear geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb, one Tl, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Nb, one Tl, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the nineteenth O site, O is bonded in a linear geometry to two Nb atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the twenty-third O site, O is bonded in a linear geometry to two Nb atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the thirty-second O site, O is bonded in a linear geometry to two Nb atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb,
36 MATERIALS SCIENCE↗
Materials Data on Ca5Al11TlSi13O48 by Materials Project
Ca5Al11Si13O48Tl crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one thallium molecule and one Ca5Al11Si13O48 framework. In the Ca5Al11Si13O48 framework, there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.26 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Tl3(SbO3)8 by Materials Project
Tl(Tl(SbO3)4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one thallium molecule and one Tl(SbO3)4 framework. In the Tl(SbO3)4 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.94–2.14 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the fourth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the seventh Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the eighth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Tl and two Sb atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms.
36 MATERIALS SCIENCE↗
Materials Data on PrTlO3 by Materials Project
PrO3Tl is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one thallium molecule and one PrO3 framework. In the PrO3 framework, Pr3+ is bonded to six equivalent O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.33 Å) Pr–O bond lengths. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Tl3F by Materials Project
(Tl)6F2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules; two thallium molecules; and two Tl sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Tl–Tl bond lengths are 3.13 Å.
36 MATERIALS SCIENCE↗
Materials Data on Tl3Br by Materials Project
(Tl)3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and six thallium molecules.
36 MATERIALS SCIENCE↗
Materials Data on Tl3Cl by Materials Project
(Tl)6Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and six thallium molecules.
36 MATERIALS SCIENCE↗
Materials Data on Rb2AlTlH6 by Materials Project
Rb2AlH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Rb2AlH6 framework. In the Rb2AlH6 framework, Rb1+ is bonded to twelve equivalent H1- atoms to form distorted RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Rb–H bond lengths are 3.10 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent RbH12 cuboctahedra. All Al–H bond lengths are 1.79 Å. H1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Al3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Cs2TlGaH6 by Materials Project
Cs2GaH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2GaH6 framework. In the Cs2GaH6 framework, Cs1+ is bonded to twelve equivalent H1- atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent GaH6 octahedra. All Cs–H bond lengths are 3.16 Å. Ga3+ is bonded to six equivalent H1- atoms to form GaH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Ga–H bond lengths are 1.80 Å. H1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ga3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Cs2TlSiH6 by Materials Project
Cs2SiH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2SiH6 framework. In the Cs2SiH6 framework, Cs is bonded to twelve equivalent H atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent SiH6 octahedra. All Cs–H bond lengths are 3.23 Å. Si is bonded to six equivalent H atoms to form SiH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Si–H bond lengths are 1.66 Å. H is bonded in a single-bond geometry to four equivalent Cs and one Si atom.
36 MATERIALS SCIENCE↗
Materials Data on Cs2TlInH6 by Materials Project
Cs2InH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2InH6 framework. In the Cs2InH6 framework, Cs1+ is bonded to twelve equivalent H+0.67- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent InH6 octahedra. All Cs–H bond lengths are 3.26 Å. In1+ is bonded to six equivalent H+0.67- atoms to form InH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All In–H bond lengths are 1.98 Å. H+0.67- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In1+ atom.
36 MATERIALS SCIENCE↗
Materials Data on NaTl3O6 by Materials Project
NaTl2O4TlO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thallium molecules; four water molecules; and one NaTl2O4 sheet oriented in the (0, 0, 1) direction. In the NaTl2O4 sheet, Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.29 Å. Tl is bonded in a linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 1.91 Å. O is bonded in a linear geometry to one Na and one Tl atom.
36 MATERIALS SCIENCE↗