cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726483
title: Materials Data on Sm4Al2O9 by Materials Project

description: Sm4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.30–2.44 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent SmO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.57 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.73 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SmO7 hexagonal pyramids, corners with two equivalent SmO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one SmO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SmO7 hexagonal pyramid, corners with three equivalent SmO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one SmO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with four OSm3Al tetrahedra and edges with two OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Sm3+ and one Al3+ atom to form distorted corner-sharing OSm3Al tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom.
DOI: 10.17188/1726484
title: Materials Data on Cs2NaGaBr6 by Materials Project

description: Cs2NaGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.59 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1726485
title: Materials Data on LiV2OF5 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: 10.17188/1726486
title: Materials Data on YbAlO3 by Materials Project

description: YbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.41–2.57 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is four shorter (1.87 Å) and two longer (1.88 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1726487
title: Materials Data on Cs2ZrFe2(MoO4)6 by Materials Project

description: Cs2ZrFe2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.74 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Fe3+ atom.
DOI: 10.17188/1726489
title: Materials Data on Eu2BiS4 by Materials Project

description: Eu2BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.43 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Eu–S bond distances ranging from 2.85–3.03 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent EuS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.50+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to four Eu+2.50+ and one Bi3+ atom to form distorted SEu4Bi trigonal bipyramids that share corners with three equivalent SEu3Bi3 octahedra, corners with six equivalent SEu5 square pyramids, edges with three equivalent SEu3Bi3 octahedra, edges with two equivalent SEu5 square pyramids, and edges with two equivalent SEu4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. In the third S2- site, S2- is bonded to five Eu+2.50+ atoms to form distorted SEu5 square pyramids that share corners with four equivalent SEu3Bi3 octahedra, corners with six equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu5 square pyramids, edges with two equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. In the fourth S2- site, S2- is bonded to three Eu+2.50+ and three equivalent Bi3+ atoms to form SEu3Bi3 octahedra that share corners with four equivalent SEu5 square pyramids, corners with three equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu3Bi3 octahedra, edges with three equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu5 square pyramid.
DOI: 10.17188/1726490
title: Materials Data on Dy5BiPt2 by Materials Project

description: Dy5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing DyBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Dy–Pt bond lengths are 3.02 Å. Both Dy–Bi bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.94 Å) and two longer (2.98 Å) Dy–Pt bond lengths. Both Dy–Bi bond lengths are 3.34 Å. Pt is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a 10-coordinate geometry to ten Dy atoms.
DOI: 10.17188/1726491
title: Materials Data on CsTh3F13 by Materials Project

description: CsTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.88–3.48 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.50 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.49 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Th4+ atoms.
DOI: 10.17188/1726492
title: Materials Data on Na2PdO6 by Materials Project

description: Na2PdO6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2PdO6 sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent PdO6 octahedra. There are four shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. Pd is bonded to six O atoms to form PdO6 octahedra that share edges with six equivalent NaO6 octahedra. All Pd–O bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.
DOI: 10.17188/1726493
title: Materials Data on Mn3(OF2)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: 10.17188/1726494
title: Materials Data on Li2GaAg by Materials Project

description: Li2AgGa is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ag and four equivalent Ga atoms to form distorted LiGa4Ag6 tetrahedra that share corners with eighteen LiAg4 tetrahedra and faces with sixteen LiGa4Ag6 tetrahedra. All Li–Ag bond lengths are 3.16 Å. All Li–Ga bond lengths are 2.73 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted LiAg4 tetrahedra that share corners with twenty-four LiAg4 tetrahedra and faces with four equivalent LiGa4Ag6 tetrahedra. All Li–Ag bond lengths are 2.73 Å. Ag is bonded in a 8-coordinate geometry to ten Li and four equivalent Ga atoms. All Ag–Ga bond lengths are 2.73 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1726495
title: Materials Data on MnVN2 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: 10.17188/1726496
title: Materials Data on Ni6OF11 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: 10.17188/1726497
title: Materials Data on Dy2InNi2 by Materials Project

description: Dy2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.82 Å) and two longer (2.94 Å) Dy–Ni bond lengths. All Dy–In bond lengths are 3.33 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–In bond length is 2.84 Å. In is bonded in a distorted q6 geometry to eight equivalent Dy and two equivalent Ni atoms.
DOI: 10.17188/1726498
title: Materials Data on Zr6Fe2O by Materials Project

description: Zr6Fe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Fe atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Fe and two equivalent O atoms. There are two shorter (2.88 Å) and one longer (2.97 Å) Zr–Fe bond lengths. Both Zr–O bond lengths are 2.29 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Fe and one O atom. Both Zr–Fe bond lengths are 2.81 Å. The Zr–O bond length is 2.34 Å. Fe is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.
DOI: 10.17188/1726499
title: Materials Data on RbF3 by Materials Project

description: RbF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.32 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.31 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.73 Å. In the second F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.74 Å. In the fourth F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.74 Å. In the sixth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the seventh F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the ninth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the tenth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the eleventh F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the twelfth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms.
DOI: 10.17188/1726500
title: Materials Data on SrTh3 by Materials Project

description: SrTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Th atoms to form SrTh12 cuboctahedra that share corners with six equivalent SrTh12 cuboctahedra, corners with twelve equivalent ThSr4Th8 cuboctahedra, edges with eighteen ThSr4Th8 cuboctahedra, faces with eight equivalent SrTh12 cuboctahedra, and faces with twelve ThSr4Th8 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Sr–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Sr and eight equivalent Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve equivalent ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å. In the second Th site, Th is bonded to four equivalent Sr and eight Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å.
DOI: 10.17188/1726501
title: Materials Data on Dy3GaNiS7 by Materials Project

description: Dy3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.00 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.52 Å) Ni–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Ni2+ atoms to form distorted SDy3Ni2 square pyramids that share corners with two equivalent SDy3Ni2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Ni2 square pyramids, and faces with two equivalent SDy3Ni2 square pyramids.
DOI: 10.17188/1726502
title: Materials Data on K2TlCrF6 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