cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276988
title: Materials Data on Eu4Al2O9 by Materials Project

description: Eu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent EuO7 hexagonal pyramids. There are a spread of Eu–O bond distances ranging from 2.29–2.45 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent EuO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.33–2.61 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.74 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.86 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 a cornercorner with one EuO7 hexagonal pyramid, corners with three equivalent EuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one EuO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent EuO7 hexagonal pyramids, corners with two equivalent EuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one EuO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the ninth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1276989
title: Materials Data on Eu2C(NCl)2 by Materials Project

description: Eu2C(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent Cl1- atoms. There are two shorter (2.59 Å) and one longer (2.61 Å) Eu–N bond lengths. There are two shorter (3.00 Å) and two longer (3.02 Å) Eu–Cl bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Eu2+ and one C4+ atom to form distorted NEu3C tetrahedra that share corners with three equivalent NEu3C tetrahedra, corners with ten equivalent ClEu4 tetrahedra, an edgeedge with one ClEu4 tetrahedra, and edges with two equivalent NEu3C tetrahedra. Cl1- is bonded to four equivalent Eu2+ atoms to form ClEu4 tetrahedra that share corners with six equivalent ClEu4 tetrahedra, corners with ten equivalent NEu3C tetrahedra, an edgeedge with one NEu3C tetrahedra, and edges with three equivalent ClEu4 tetrahedra.
DOI: 10.17188/1276990
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five CdI2 sheets oriented in the (0, 0, 1) direction. In one of the CdI2 sheets, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.21 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CdI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.94 Å) and three longer (3.33 Å) Cd–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ and three equivalent I1- atoms. All I–I bond lengths are 3.94 Å. In the second I1- site, I1- is bonded to six Cd2+ atoms to form edge-sharing ICd6 octahedra. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the fourth I1- site, I1- is bonded in a distorted q6 geometry to nine I1- atoms. All I–I bond lengths are 4.34 Å. In four of the CdI2 sheets, Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are three shorter (3.03 Å) and three longer (3.05 Å) Cd–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276991
title: Materials Data on U6Co by Materials Project

description: U6Co crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to four U and two equivalent Co atoms. There are a spread of U–U bond distances ranging from 2.80–3.32 Å. Both U–Co bond lengths are 2.78 Å. In the second U site, U is bonded in a distorted T-shaped geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.71–3.22 Å. In the third U site, U is bonded in a distorted T-shaped geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.72–3.33 Å. In the fourth U site, U is bonded in a 4-coordinate geometry to four U and two equivalent Co atoms. Both U–Co bond lengths are 2.77 Å. Co is bonded in a 10-coordinate geometry to eight U and two equivalent Co atoms. Both Co–Co bond lengths are 2.58 Å.
DOI: 10.17188/1276992
title: Materials Data on Tl2Ni4P4O15 (SG:15) 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: 10.17188/1276993
title: Materials Data on RbRe3Br10 by Materials Project

description: RbRe3Br10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.45–2.93 Å. In the second Re3+ site, Re3+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.50–2.76 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re3+ atom.
DOI: 10.17188/1276994
title: Materials Data on Ti4Te9I4O by Materials Project

description: Ti4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Ti4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.76 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.75 Å. There are five inequivalent Te+1.11- sites. In the first Te+1.11- site, Te+1.11- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent O2- atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Te–O bond lengths. In the second Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+, one Te+1.11-, and one I1- atom. The Te–Te bond length is 2.76 Å. The Te–I bond length is 3.58 Å. In the third Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fourth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fifth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ and one Te+1.11- atom. O2- is bonded in a 4-coordinate geometry to four Ti4+ and two equivalent Te+1.11- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ and one Te+1.11- atom.
DOI: 10.17188/1276995
title: Materials Data on ZnS (SG:0) 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: 10.17188/1276996
title: Materials Data on CuAu by Materials Project

description: AuCu crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four Au1- and eight Cu1+ atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Au–Au bond lengths. There are a spread of Au–Cu bond distances ranging from 2.70–2.86 Å. In the second Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to two equivalent Au1- and eight Cu1+ atoms. There are a spread of Au–Cu bond distances ranging from 2.72–2.80 Å. In the third Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are a spread of Au–Cu bond distances ranging from 2.72–2.74 Å. In the fourth Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Au–Cu bond lengths. In the fifth Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Au–Cu bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 8-coordinate geometry to eight Au1- atoms. In the second Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the third Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the fourth Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the fifth Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms.
DOI: 10.17188/1276997
title: Materials Data on Cs3GeAsSe5 by Materials Project

description: Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.20 Å. In the third Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent GeSe4 tetrahedra, edges with two equivalent CsSe7 pentagonal bipyramids, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent CsSe7 pentagonal bipyramids and edges with two equivalent CsSe7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.48 Å) Ge–Se bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.52 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one As3+ atom.
DOI: 10.17188/1276998
title: Materials Data on Y13Cd58 by Materials Project

description: Y13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.38–3.56 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to thirteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.22–3.58 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to fifteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.72 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.12–3.89 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Y and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.37 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.86 Å) and four longer (2.93 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Y and ten Cd atoms to form face-sharing CdY2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.18 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.06 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Y and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.16 Å. In the seventh Cd site, Cd is bonded to three equivalent Y and nine Cd atoms to form face-sharing CdY3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.94 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are two shorter (2.89 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Y and six Cd atoms. There are two shorter (2.88 Å) and two longer (3.12 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. Both Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1276999
title: Materials Data on Ta6Ni16Ge7 by Materials Project

description: Ta6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.72 Å) and four longer (2.84 Å) Ta–Ni bond lengths. All Ta–Ge bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ta, six Ni, and four Ge atoms. There are three shorter (2.61 Å) and three longer (2.69 Å) Ni–Ni bond lengths. There are one shorter (2.33 Å) and three longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ta, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.34 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Ta and eight Ni atoms to form a mixture of distorted face and corner-sharing GeTa4Ni8 cuboctahedra.
DOI: 10.17188/1277000
title: Materials Data on Cs3AlAs2 by Materials Project

description: Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Al–As bond distances ranging from 2.39–2.48 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Al3+ atom.
DOI: 10.17188/1277001
title: Materials Data on Yb8Cl17 by Materials Project

description: Yb8Cl17 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Yb+2.12+ sites. In the first Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–3.00 Å. In the second Yb+2.12+ site, Yb+2.12+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.27 Å. In the third Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.88 Å. In the fourth Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.89 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Yb+2.12+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.12+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the ninth Cl1- site, Cl1- is bonded to four equivalent Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.
DOI: 10.17188/1277002
title: Materials Data on Eu(MgSb)2 by Materials Project

description: Eu(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent EuSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent EuSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.89 Å) and one longer (2.94 Å) Mg–Sb bond lengths. Eu2+ is bonded to six equivalent Sb3- atoms to form EuSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent EuSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Eu–Sb bond lengths are 3.36 Å. Sb3- is bonded to four equivalent Mg2+ and three equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SbEu3Mg4 pentagonal bipyramids.