cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653586
title: Materials Data on Ag3Mo3AsO13 by Materials Project

description: Mo3Ag3AsO13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.99 Å. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.83–2.49 Å. In the third Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.87–2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.40 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.97 Å) Ag–O bond length. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.01–2.40 Å. As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.81–2.32 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The O–O bond length is 2.07 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Ag1+, and two O2- atoms. The O–O bond length is 1.66 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms.
DOI: 10.17188/1653587
title: Materials Data on ZnSn3 by Materials Project

description: ZnSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a square co-planar geometry to twelve Sn atoms. There are four shorter (3.13 Å) and eight longer (3.42 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Zn and eight Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnZn4Sn8 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a square co-planar geometry to four equivalent Zn and eight equivalent Sn atoms.
DOI: 10.17188/1653589
title: Materials Data on CsVCoF6 by Materials Project

description: CsVCoF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.21–3.39 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.97 Å) and two longer (2.00 Å) V–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.02 Å) and four longer (2.08 Å) Co–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Co2+ atom.
DOI: 10.17188/1653590
title: Materials Data on Li9Ni23O32 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: 10.17188/1653591
title: Materials Data on GdYHg2 by Materials Project

description: GdYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.24 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.
DOI: 10.17188/1653592
title: Materials Data on Zr5CoSb3 by Materials Project

description: Zr5CoSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Co and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrCo2Sb5 pentagonal bipyramids. Both Zr–Co bond lengths are 2.60 Å. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.90 Å. All Zr–Sb bond lengths are 3.04 Å. Co is bonded to six equivalent Zr atoms to form face-sharing CoZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1653594
title: Materials Data on Rb3AsCl6 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: 10.17188/1653596
title: Materials Data on RbOsN2 by Materials Project

description: RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.21–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.44 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1653597
title: Materials Data on HfZrFe2 by Materials Project

description: HfZrFe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Hf–Fe bond lengths are 2.74 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Zr–Fe bond lengths are 2.74 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zr atoms.
DOI: 10.17188/1653598
title: Materials Data on Li2CoO3 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: 10.17188/1653599
title: Materials Data on Sr2CaV2(Si2O7)2 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: 10.17188/1653600
title: Materials Data on Fe(SbO2)2 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: 10.17188/1653601
title: Materials Data on DyErAl2 by Materials Project

description: ErDyAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Er–Al bond lengths are 3.10 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Dy–Al bond lengths are 3.10 Å. Al is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1653602
title: Materials Data on K2EuNb5O15 by Materials Project

description: EuK2Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. All K–O bond lengths are 2.90 Å. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.73 Å) Eu–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is two shorter (1.99 Å) and four longer (2.00 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1653603
title: Materials Data on BaLaMnRuO6 by Materials Project

description: BaLaMnRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.87 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. All La–O bond lengths are 2.87 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.08 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mn2+, and one Ru5+ atom.
DOI: 10.17188/1653604
title: Materials Data on Ti2ZnMo by Materials Project

description: Ti2MoZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Zn atom. The Ti–Mo bond length is 2.15 Å. The Ti–Zn bond length is 2.86 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1653605
title: Materials Data on LiMn3(FeO4)2 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: 10.17188/1653606
title: Materials Data on CaAl2(Si3O8)2 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: 10.17188/1653607
title: Materials Data on H12C4S2N2O5 by Materials Project

description: C6N3H18S2O4C2NH6S2O6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four [bis[(trimethylaminio)sulfonyl]amine]ide molecules and four C2NH6S2O6 clusters. In each C2NH6S2O6 cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the second S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There is two shorter (1.45 Å) and one longer (1.62 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1653608
title: Materials Data on Li4MgNi3O8 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: 10.17188/1653610
title: Materials Data on Th(Se2O5)2 by Materials Project

description: Th(Se2O5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.55 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.86 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom.
DOI: 10.17188/1653612
title: Materials Data on Ag3SBr by Materials Project

description: Ag3SBr is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.51 Å. There are a spread of Ag–Br bond distances ranging from 2.90–3.67 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.50 Å. There are a spread of Ag–Br bond distances ranging from 3.17–3.56 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.48 Å. Both Ag–Br bond lengths are 3.24 Å. S2- is bonded to six Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with four equivalent BrAg12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded to twelve Ag1+ atoms to form BrAg12 cuboctahedra that share corners with four equivalent BrAg12 cuboctahedra, faces with two equivalent BrAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.
DOI: 10.17188/1653613
title: Materials Data on Mg6CoB by Materials Project

description: Mg6CoB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Co and one B atom. There are one shorter (2.91 Å) and one longer (3.00 Å) Mg–Co bond lengths. The Mg–B bond length is 2.68 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Co and two equivalent B atoms. Both Mg–Co bond lengths are 2.83 Å. Both Mg–B bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.64 Å. Co is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1653614
title: Materials Data on DyTl(PSe3)2 by Materials Project

description: DyTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.12 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.96 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Dy3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Dy3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+, one Tl1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Dy3+, one Tl1+, and one P4+ atom.