cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282966
title: Materials Data on Rb5NO5 by Materials Project

description: Rb5NO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb5NO5 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.63 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Rb1+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms.
DOI: 10.17188/1282967
title: Materials Data on U2Bi2O7 by Materials Project

description: U2Bi2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.32 Å) and four longer (2.59 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with five OUBi3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OUBi3 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Bi3+ atom to form distorted OU3Bi tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with six OUBi3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OUBi3 tetrahedra and edges with five OU4 tetrahedra.
DOI: 10.17188/1282968
title: Materials Data on KH5O3 by Materials Project

description: (K2H9O5)2H2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one K2H9O5 framework. In the K2H9O5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.87–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.88 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.83–3.14 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms.
DOI: 10.17188/1282969
title: Materials Data on Ti2CdO6 by Materials Project

description: Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ti and one Cd atom. In the sixth O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the seventh O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom.
DOI: 10.17188/1282970
title: Materials Data on FeCl3 by Materials Project

description: FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two FeCl3 ribbons oriented in the (1, 0, 0) direction. Fe3+ is bonded to four Cl1- atoms to form corner-sharing FeCl4 tetrahedra. There are a spread of Fe–Cl bond distances ranging from 2.14–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1282971
title: Materials Data on NaYbF4 by Materials Project

description: NaYbF4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are five shorter (2.40 Å) and three longer (2.41 Å) Na–F bond lengths. Yb3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.31 Å) and two longer (2.32 Å) Yb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FNa2Yb2 tetrahedra.
DOI: 10.17188/1282974
title: Materials Data on GaCuTe2 by Materials Project

description: CuGaTe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–Te bond distances ranging from 2.77–2.89 Å. In the second Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–Te bond distances ranging from 2.76–2.87 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ga–Te bond distances ranging from 2.86–2.92 Å. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ga–Te bond distances ranging from 2.86–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1282975
title: Materials Data on SrU2O6 by Materials Project

description: SrU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.49 Å. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U5+ atoms to form a mixture of edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent U5+ atoms to form a mixture of edge and corner-sharing OSr2U2 tetrahedra.
DOI: 10.17188/1282976
title: Materials Data on Bi2Te4Pb by Materials Project

description: PbBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.28 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282978
title: Materials Data on La(Mo3Se4)2 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1282981
title: Materials Data on TaTlO3 by Materials Project

description: TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three 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 2.74–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. 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 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.
DOI: 10.17188/1282982
title: Materials Data on YTh9O20 by Materials Project

description: Th9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.43 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the second O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the third O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the seventh O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.6084/m9.figshare.13667783.v1
title: SLR Data

description: This data concerns an SLR study about adaptive distance learning, especially adaptive connectivist MOOC.
DOI: 10.6084/m9.figshare.13667783
title: SLR Data

description: This data concerns an SLR study about adaptive distance learning, especially adaptive connectivist MOOC.
DOI: 10.17188/1282984
title: Materials Data on Cr2AsSe by Materials Project

description: Cr2AsSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr+2.50+ is bonded in a 7-coordinate geometry to one Cr+2.50+, three equivalent As3-, and three equivalent Se2- atoms. The Cr–Cr bond length is 2.22 Å. All Cr–As bond lengths are 2.50 Å. All Cr–Se bond lengths are 2.60 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cr+2.50+ atoms. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr+2.50+ atoms.
DOI: 10.17188/1282985
title: Materials Data on Pr2SbO2 by Materials Project

description: Pr2SbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four O2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.48–3.68 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four O2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.49–3.70 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.36 Å. Sb2- is bonded in a body-centered cubic geometry to eight Pr3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1282986
title: Materials Data on Tl9SbSe6 by Materials Project

description: Tl9SbSe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.75 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.40 Å) and two longer (3.78 Å) Tl–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (2.94 Å) and four longer (2.97 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.