cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758061
title: Materials Data on KBaLiZnF6 by Materials Project

description: KLiBaZnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ZnF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.06 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All Ba–F bond lengths are 2.90 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent LiF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom.
DOI: 10.17188/1758062
title: Materials Data on Cu3Ni(CO5)2 by Materials Project

description: NiCu3(CO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ni–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.86–2.46 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ni4+, two equivalent Cu+2.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni4+ and one Cu+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Cu+2.67+ atom.
DOI: 10.17188/1758063
title: Materials Data on Xe by Materials Project

description: Xe is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of four xenon molecules. Xe is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1758064
title: Materials Data on AsH5C2(OF3)2 by Materials Project

description: C2H5O2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methoxymethanol molecules and four AsF6 clusters. In each AsF6 cluster, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.
DOI: 10.17188/1758065
title: Materials Data on Ba3Yb by Materials Project

description: Ba3Yb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with twelve equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Yb bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with four equivalent BaBa8Yb4 cuboctahedra, corners with eight equivalent YbBa12 cuboctahedra, edges with twenty-four BaBa8Yb4 cuboctahedra, faces with six equivalent YbBa12 cuboctahedra, and faces with twelve BaBa8Yb4 cuboctahedra. All Ba–Yb bond lengths are 4.32 Å. Yb is bonded to twelve Ba atoms to form YbBa12 cuboctahedra that share corners with four equivalent YbBa12 cuboctahedra, corners with eight equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra.
DOI: 10.17188/1758066
title: Materials Data on CeMg(NO4)6 by Materials Project

description: MgO6Ce(NO3)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four magnesium;dihydroxide;tetrahydrate molecules and four nsc 4314 molecules.
DOI: 10.17188/1758067
title: Materials Data on LaHoIn2 by Materials Project

description: HoLaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.34 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent La atoms.
DOI: 10.17188/1758068
title: Materials Data on MoW(SeS)2 by Materials Project

description: MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and two WS2 sheets oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1758069
title: Materials Data on Nd4MgRh by Materials Project

description: MgNd4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Nd bond distances ranging from 3.42–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Nd–Rh bond lengths are 2.91 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 2.91 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 3.62 Å. Rh is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1758070
title: Materials Data on K3NaOs2O9 by Materials Project

description: K3NaOs2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with nine KO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven KO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of K–O bond distances ranging from 2.92–3.31 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Na–O bond lengths are 2.32 Å. Os7+ is bonded to six O2- atoms to form distorted OsO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.81 Å) and three longer (2.03 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Os7+ atom.
DOI: 10.17188/1758071
title: Materials Data on Li2MnVO4 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: 10.17188/1758072
title: Materials Data on LaPr3(CoP)8 by Materials Project

description: Pr3La(CoP)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight P3- atoms. All Pr–P bond lengths are 3.08 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.09 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.10 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Co–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1758073
title: Materials Data on ZrU4O10 by Materials Project

description: U4ZrO10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.34 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.34 Å) and three longer (2.35 Å) U–O bond lengths. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.36 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2U2 tetrahedra.
DOI: 10.17188/1758075
title: Materials Data on AlCuRh2 by Materials Project

description: Rh2CuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Rh–Cu bond lengths are 2.59 Å. All Rh–Al bond lengths are 2.59 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1758077
title: Materials Data on HfP2 by Materials Project

description: HfP2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Hf–P bond distances ranging from 2.68–2.79 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent P2- atoms. Both P–P bond lengths are 2.75 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four P2- atoms. Both P–P bond lengths are 2.36 Å.
DOI: 10.17188/1758078
title: Materials Data on TlBiPb2 by Materials Project

description: TlPb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TlPb2Bi ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to two equivalent Pb atoms. Both Tl–Pb bond lengths are 3.28 Å. Pb is bonded in a linear geometry to one Tl and one Bi atom. The Pb–Bi bond length is 2.87 Å. Bi is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1758079
title: Materials Data on Ba2CaSm2Ti3(CuO7)2 by Materials Project

description: CaBa2Sm2Cu2Ti3O14 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.91 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.49–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.94 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Ti–O bond distances ranging from 1.78–2.19 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1758080
title: Materials Data on TbTiFe11C by Materials Project

description: TbTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Tb–Ti bond length is 3.17 Å. There are a spread of Tb–Fe bond distances ranging from 3.07–3.30 Å. Both Tb–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four equivalent FeTb2TiFe9 cuboctahedra, faces with six equivalent FeTb2TiFe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with eight equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, and faces with eight equivalent FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1758081
title: Materials Data on LaS2 by Materials Project

description: LaS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.90–3.25 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom. The S–S bond length is 2.14 Å.
DOI: 10.17188/1758082
title: Materials Data on KEu3 by Materials Project

description: KEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Eu atoms to form KEu12 cuboctahedra that share corners with twelve equivalent KEu12 cuboctahedra, edges with twenty-four equivalent EuK4Eu8 cuboctahedra, faces with six equivalent KEu12 cuboctahedra, and faces with twelve equivalent EuK4Eu8 cuboctahedra. All K–Eu bond lengths are 4.16 Å. Eu is bonded to four equivalent K and eight equivalent Eu atoms to form EuK4Eu8 cuboctahedra that share corners with twelve equivalent EuK4Eu8 cuboctahedra, edges with eight equivalent KEu12 cuboctahedra, edges with sixteen equivalent EuK4Eu8 cuboctahedra, faces with four equivalent KEu12 cuboctahedra, and faces with fourteen equivalent EuK4Eu8 cuboctahedra. All Eu–Eu bond lengths are 4.16 Å.