cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676322
title: Materials Data on Sm2Ga3Ni by Materials Project

description: Sm2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.18 Å) and two longer (3.25 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.00–3.28 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.03–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.49 Å) and one longer (2.80 Å) Ni–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Ni, and three Ga atoms. There are two shorter (2.61 Å) and one longer (2.95 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Ni, and three Ga atoms.
DOI: 10.17188/1676323
title: Materials Data on Lu6Al43W4 by Materials Project

description: Lu6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one W, and fifteen Al atoms. The Lu–Lu bond length is 3.41 Å. The Lu–W bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.42 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.87 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two W, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form a mixture of corner and face-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and two equivalent Al atoms.
DOI: 10.17188/1676327
title: Materials Data on NbRh3 by Materials Project

description: Rh3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Rh atoms to form NbRh12 cuboctahedra that share corners with six equivalent NbRh12 cuboctahedra, corners with twelve equivalent RhNb4Rh8 cuboctahedra, edges with eighteen RhNb4Rh8 cuboctahedra, faces with eight equivalent NbRh12 cuboctahedra, and faces with twelve RhNb4Rh8 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Nb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Nb and eight equivalent Rh atoms to form distorted RhNb4Rh8 cuboctahedra that share corners with four equivalent NbRh12 cuboctahedra, corners with fourteen RhNb4Rh8 cuboctahedra, edges with six equivalent NbRh12 cuboctahedra, edges with twelve equivalent RhNb4Rh8 cuboctahedra, faces with four equivalent NbRh12 cuboctahedra, and faces with sixteen RhNb4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.73–2.82 Å. In the second Rh site, Rh is bonded to four equivalent Nb and eight Rh atoms to form distorted RhNb4Rh8 cuboctahedra that share corners with four equivalent NbRh12 cuboctahedra, corners with fourteen RhNb4Rh8 cuboctahedra, edges with six equivalent NbRh12 cuboctahedra, edges with twelve RhNb4Rh8 cuboctahedra, faces with four equivalent NbRh12 cuboctahedra, and faces with sixteen RhNb4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.73–2.82 Å.
DOI: 10.17188/1676328
title: Materials Data on Rb2NaYbF6 by Materials Project

description: Rb2NaYbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent YbF6 octahedra. All Rb–F bond lengths are 3.17 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.28 Å. Yb3+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Yb3+ atom.
DOI: 10.17188/1676329
title: Materials Data on Li2Cr3FeO8 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: 10.17188/1676330
title: Materials Data on Sr2UCo by Materials Project

description: Sr2UCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Co atoms. All Sr–U bond lengths are 3.47 Å. All Sr–Co bond lengths are 3.47 Å. U is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1676331
title: Materials Data on BiN3O14 by Materials Project

description: (BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and one BiN3O11 cluster. In the BiN3O11 cluster, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Bi and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Bi and one O atom.
DOI: 10.17188/1676332
title: Materials Data on GdNi(BO2)5 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: 10.17188/1676333
title: Materials Data on La2MnCrO6 by Materials Project

description: La2CrMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.74 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Cr4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr4+, and one Mn2+ atom.
DOI: 10.17188/1676334
title: Materials Data on Mg3Bi by Materials Project

description: Mg3Bi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg10Bi2 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. There are two shorter (3.30 Å) and two longer (3.32 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg10Bi2 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.25 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with fourteen equivalent BiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg8Bi4 cuboctahedra. Both Bi–Bi bond lengths are 3.29 Å.
DOI: 10.17188/1676335
title: Materials Data on TbAlNi by Materials Project

description: TbNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Tb, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Tb–Tb bond lengths. There are a spread of Tb–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.19 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Tb, seven Ni, and five Al atoms. The Tb–Tb bond length is 2.96 Å. There are a spread of Tb–Ni bond distances ranging from 3.02–3.12 Å. There are a spread of Tb–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tb and six Al atoms to form NiTb6Al6 cuboctahedra that share corners with four equivalent AlTb6Al2Ni4 cuboctahedra, corners with fourteen NiTb6Al6 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with four equivalent NiTb6Al2Ni4 cuboctahedra, and faces with fourteen AlTb6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with eight NiTb6Al6 cuboctahedra, corners with ten AlTb6Al2Ni4 cuboctahedra, edges with two equivalent NiTb6Al2Ni4 cuboctahedra, edges with four equivalent AlTb6Al4Ni2 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with ten NiTb6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.70 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to six Tb, four equivalent Ni, and two equivalent Al atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with six NiTb6Al6 cuboctahedra, corners with twelve AlTb6Al2Ni4 cuboctahedra, edges with six NiTb6Al6 cuboctahedra, faces with eight equivalent NiTb6Al2Ni4 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tb, four Ni, and two equivalent Al atoms to form distorted AlTb6Al2Ni4 cuboctahedra that share corners with four equivalent AlTb6Al4Ni2 cuboctahedra, corners with eight NiTb6Al6 cuboctahedra, edges with six equivalent AlTb6Al2Ni4 cuboctahedra, faces with eight AlTb6Al2Ni4 cuboctahedra, and faces with twelve NiTb6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Tb, two equivalent Ni, and four Al atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with eight AlTb6Al2Ni4 cuboctahedra, corners with ten NiTb6Al2Ni4 cuboctahedra, edges with two equivalent AlTb6Al4Ni2 cuboctahedra, edges with four equivalent NiTb6Al2Ni4 cuboctahedra, faces with eight NiTb6Al6 cuboctahedra, and faces with ten AlTb6Al2Ni4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Al bond lengths.
DOI: 10.17188/1676336
title: Materials Data on K3FePCO7 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: 10.17188/1676337
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1676338
title: Materials Data on ErCrGeO5 by Materials Project

description: ErCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.57 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OEr2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1676339
title: Materials Data on Cs2AgMoCl6 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: 10.17188/1676340
title: Materials Data on MnBe12 by Materials Project

description: Be12Mn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 10-coordinate geometry to ten Be and two equivalent Mn atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.17 Å. Both Be–Mn bond lengths are 2.73 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Mn atoms. There are a spread of Be–Be bond distances ranging from 2.12–2.35 Å. Both Be–Mn bond lengths are 2.54 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to thirteen Be and one Mn atom. There are one shorter (2.20 Å) and four longer (2.57 Å) Be–Be bond lengths. The Be–Mn bond length is 2.48 Å. Mn is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1676341
title: Materials Data on Sm6U3O17 by Materials Project

description: U3Sm6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.42 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. In the second 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 2.31–2.43 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 2.32–2.43 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the second O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the third O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form OSm3U tetrahedra that share corners with thirteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.33+ and two Sm3+ atoms to form OSm2U2 tetrahedra that share corners with fifteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.33+ and two equivalent Sm3+ atoms to form OSm2U2 tetrahedra that share corners with sixteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+5.33+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.33+ and two Sm3+ atoms to form a mixture of corner and edge-sharing OSm2U2 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1676342
title: Materials Data on Pr3Eu by Materials Project

description: EuPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Pr atoms to form EuPr12 cuboctahedra that share corners with four equivalent EuPr12 cuboctahedra, corners with eight equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen equivalent PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and eight longer (3.91 Å) Eu–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Eu and eight Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with twelve equivalent PrPr8Eu4 cuboctahedra, edges with eight equivalent EuPr12 cuboctahedra, edges with sixteen PrPr8Eu4 cuboctahedra, faces with four equivalent EuPr12 cuboctahedra, and faces with fourteen PrPr8Eu4 cuboctahedra. There are four shorter (3.87 Å) and four longer (3.91 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Eu and eight equivalent Pr atoms to form PrPr8Eu4 cuboctahedra that share corners with four equivalent PrPr8Eu4 cuboctahedra, corners with eight equivalent EuPr12 cuboctahedra, edges with twenty-four PrPr8Eu4 cuboctahedra, faces with six equivalent EuPr12 cuboctahedra, and faces with twelve PrPr8Eu4 cuboctahedra.
DOI: 10.17188/1676343
title: Materials Data on LaGdTl2 by Materials Project

description: GdLaTl2 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 Tl atoms. All Gd–Tl bond lengths are 3.40 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent La atoms.
DOI: 10.17188/1676344
title: Materials Data on K3TaI6 by Materials Project

description: (K)2KTaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KTaI6 framework. In the KTaI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent TaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.33 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.83 Å. I1- is bonded in a linear geometry to one K1+ and one Ta3+ atom.