cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274138
title: Materials Data on CsSmCl3 by Materials Project

description: CsSmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent SmCl6 octahedra. All Cs–Cl bond lengths are 3.89 Å. Sm2+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sm2+ atoms.
DOI: 10.17188/1274139
title: Materials Data on RbPr6(CI6)2 by Materials Project

description: RbPr6(CI6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (4.08 Å) and two longer (4.22 Å) Rb–I bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.68 Å) and one longer (2.69 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.13–3.48 Å. In the second Pr3+ site, Pr3+ is bonded to one C+3.50- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrC2I5 pentagonal bipyramids, an edgeedge with one PrCI5 octahedra, and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.13–3.49 Å. In the third Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.67 Å) and one longer (2.68 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.12–3.53 Å. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.
DOI: 10.17188/1274140
title: Materials Data on Cs2ReCl6 by Materials Project

description: Cs2ReCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent ReCl6 octahedra. All Cs–Cl bond lengths are 3.79 Å. Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Re–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Re4+ atom.
DOI: 10.17188/1274141
title: Materials Data on SnTePd by Materials Project

description: PdSnTe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd is bonded to three equivalent Sn and three equivalent Te atoms to form PdSn3Te3 octahedra that share corners with ten equivalent PdSn3Te3 octahedra, corners with three equivalent SnTePd3 tetrahedra, corners with three equivalent TeSnPd3 tetrahedra, and an edgeedge with one PdSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Pd–Sn bond distances ranging from 2.69–2.72 Å. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. Sn is bonded to three equivalent Pd and one Te atom to form distorted SnTePd3 tetrahedra that share corners with three equivalent PdSn3Te3 octahedra, corners with four equivalent SnTePd3 tetrahedra, corners with nine equivalent TeSnPd3 tetrahedra, and an edgeedge with one SnTePd3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–85°. The Sn–Te bond length is 2.93 Å. Te is bonded to three equivalent Pd and one Sn atom to form TeSnPd3 tetrahedra that share corners with three equivalent PdSn3Te3 octahedra, corners with six equivalent TeSnPd3 tetrahedra, and corners with nine equivalent SnTePd3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.
DOI: 10.17188/1274142
title: Materials Data on Rb2Pd(IBr2)2 by Materials Project

description: Rb2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. All Rb–Br bond lengths are 3.80 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.06 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to one Pd4+ atom. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.
DOI: 10.17188/1274143
title: Materials Data on Hg3AsSe4Br by Materials Project

description: Hg3AsSe4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to three Se2- and one Br1- atom to form a mixture of edge and corner-sharing HgSe3Br trigonal pyramids. There are one shorter (2.62 Å) and two longer (2.70 Å) Hg–Se bond lengths. The Hg–Br bond length is 3.05 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1274144
title: Materials Data on U11Ni16 by Materials Project

description: U11Ni16 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three U and eleven Ni atoms. There are a spread of U–U bond distances ranging from 2.77–3.01 Å. There are a spread of U–Ni bond distances ranging from 2.84–3.10 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U and twelve Ni atoms. The U–U bond length is 2.96 Å. There are a spread of U–Ni bond distances ranging from 2.86–3.05 Å. In the third U site, U is bonded in a 2-coordinate geometry to three U and ten Ni atoms. There are a spread of U–U bond distances ranging from 2.68–2.86 Å. There are a spread of U–Ni bond distances ranging from 2.66–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to four U and nine Ni atoms. Both U–U bond lengths are 2.82 Å. There are a spread of U–Ni bond distances ranging from 2.69–3.21 Å. In the fifth U site, U is bonded in a 10-coordinate geometry to three equivalent U and ten Ni atoms. There are a spread of U–Ni bond distances ranging from 2.62–2.94 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to eight U and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.64 Å. In the second Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.55 Å. In the third Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to seven U and five Ni atoms to form distorted NiU7Ni5 cuboctahedra that share corners with nine NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.66 Å. In the fifth Ni site, Ni is bonded to six U and six Ni atoms to form NiU6Ni6 cuboctahedra that share corners with eleven NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to seven U and four Ni atoms. The Ni–Ni bond length is 2.53 Å.
DOI: 10.17188/1274145
title: Materials Data on GaSe2NCl6 by Materials Project

description: (GaCl4)2N2(SeCl)4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloroselenurane molecules, and four GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1274146
title: Materials Data on Sm4MgRh by Materials Project

description: MgSm4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Rh atoms. There are a spread of Sm–Sm bond distances ranging from 3.60–3.72 Å. Both Sm–Rh bond lengths are 3.59 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.88 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.88 Å. Rh is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1274147
title: Materials Data on Sr11Ga4Sn3 by Materials Project

description: Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Sr–Ga bond lengths are 3.41 Å. All Sr–Sn bond lengths are 3.53 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Ga, and two equivalent Sn atoms. The Sr–Sr bond length is 4.10 Å. Both Sr–Ga bond lengths are 3.42 Å. Both Sr–Sn bond lengths are 3.52 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.75 Å. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1274152
title: Materials Data on Dy5BiAu2 by Materials Project

description: Dy5Au2Bi 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 in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Dy–Au bond length is 2.89 Å. Both Dy–Bi bond lengths are 3.17 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent Au atoms. All Dy–Au bond lengths are 2.92 Å. Au is bonded to four Dy and one Au atom to form distorted corner-sharing AuDy4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.
DOI: 10.17188/1274153
title: Materials Data on Lu5Ir2 by Materials Project

description: Lu5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Ir atoms to form distorted edge-sharing LuIr4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.88 Å) Lu–Ir bond lengths. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.81–2.96 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.72–3.23 Å. Ir is bonded in a 8-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1274155
title: Materials Data on LiGaI4 by Materials Project

description: LiGaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent GaI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent GaI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.89–3.29 Å. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.
DOI: 10.17188/1274157
title: Materials Data on HoB2Rh2C by Materials Project

description: HoRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ho–C bond lengths are 2.69 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.19 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Ho3+ and two equivalent B3- atoms.
DOI: 10.17188/1274158
title: Materials Data on Hf3(Al2C3)2 by Materials Project

description: Hf3Al4C6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.33 Å) and three longer (2.37 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four equivalent AlC4 trigonal pyramids, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.19 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Hf4+ atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CHf3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Al3+ atoms to form CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1274159
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with six equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with six equivalent CaSi3Br3 octahedra, a faceface with one CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. All Ca–Si bond lengths are 2.95 Å. All Ca–Br bond lengths are 3.23 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted SiCa6 pentagonal pyramids that share corners with six equivalent BrCa6 pentagonal pyramids, edges with six equivalent SiCa6 pentagonal pyramids, and edges with six equivalent BrCa6 pentagonal pyramids. Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 pentagonal pyramids, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 pentagonal pyramids, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 pentagonal pyramid.
DOI: 10.17188/1274160
title: Materials Data on AlPNCl5 by Materials Project

description: AlPNCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlPNCl5 cluster. Al3+ is bonded to two equivalent N3- and two Cl1- atoms to form AlN2Cl2 tetrahedra that share corners with two equivalent PNCl3 tetrahedra and an edgeedge with one AlN2Cl2 tetrahedra. Both Al–N bond lengths are 1.90 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Al–Cl bond lengths. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share corners with two equivalent AlN2Cl2 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1274161
title: Materials Data on Pa3P4 by Materials Project

description: Pa3P4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pa4+ is bonded to eight equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing PaP8 hexagonal bipyramids. There are four shorter (2.84 Å) and four longer (2.90 Å) Pa–P bond lengths. P3- is bonded to six equivalent Pa4+ atoms to form a mixture of distorted face, edge, and corner-sharing PPa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1274162
title: Materials Data on CrGaCo2 by Materials Project

description: Co2CrGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Cr–Co bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1274163
title: Materials Data on TaSn2 by Materials Project

description: TaSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to two equivalent Ta and eight Sn atoms. Both Ta–Ta bond lengths are 2.86 Å. There are a spread of Ta–Sn bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms.