cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205564
title: Materials Data on ScSi3Ni by Materials Project

description: ScNiSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.04 Å. In the second Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.03 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.72 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 3-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. All Si–Si bond lengths are 2.72 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms.
DOI: 10.17188/1205565
title: Materials Data on Rb2PdSe16 by Materials Project

description: RbRbPdSe16 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional and consists of two rubidium molecules and one RbPdSe16 framework. In the RbPdSe16 framework, Rb1+ is bonded in a distorted cuboctahedral geometry to twelve Se+0.38- atoms. There are eight shorter (3.96 Å) and four longer (4.09 Å) Rb–Se bond lengths. Pd4+ is bonded in a square co-planar geometry to four equivalent Se+0.38- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se+0.38- sites. In the first Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se+0.38- site, Se+0.38- is bonded in a 1-coordinate geometry to one Rb1+, one Pd4+, and one Se+0.38- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.38- site, Se+0.38- is bonded in a distorted water-like geometry to two Se+0.38- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. The Se–Se bond length is 2.40 Å.
DOI: 10.17188/1205566
title: Materials Data on Eu2Sn5Au2 by Materials Project

description: Eu2Au2Sn5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to three Au and eleven Sn atoms. There are one shorter (3.34 Å) and two longer (3.40 Å) Eu–Au bond lengths. There are a spread of Eu–Sn bond distances ranging from 3.35–3.71 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to four Au and ten Sn atoms. There are two shorter (3.35 Å) and two longer (3.54 Å) Eu–Au bond lengths. There are a spread of Eu–Sn bond distances ranging from 3.38–3.79 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Eu and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.75–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to three Eu and six Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.86–3.06 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Eu and three equivalent Au atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Eu, one Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Eu and one Au atom. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to four Eu, two equivalent Au, and five Sn atoms. There are one shorter (3.04 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to five Eu, four Au, and one Sn atom.
DOI: 10.17188/1205567
title: Materials Data on Sr2In3Rh2 by Materials Project

description: Sr2Rh2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to four equivalent Rh and eight In atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.53 Å. There are a spread of Sr–In bond distances ranging from 3.43–3.62 Å. Rh is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.88 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Rh atoms. In the second In site, In is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Rh atoms.
DOI: 10.17188/1205568
title: Materials Data on La3(Sn3Pd2)2 by Materials Project

description: La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.
DOI: 10.17188/1205569
title: Materials Data on ScInPt by Materials Project

description: ScPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (2.93 Å) and one longer (3.04 Å) Sc–Pt bond lengths. There are two shorter (3.06 Å) and four longer (3.22 Å) Sc–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent In atoms. All Pt–In bond lengths are 2.80 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent In atoms. All Pt–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.
DOI: 10.17188/1205570
title: Materials Data on ErSnRh by Materials Project

description: ErRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.98 Å) and one longer (3.07 Å) Er–Rh bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Er–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Rh atoms.
DOI: 10.17188/1205571
title: Materials Data on YC2 by Materials Project

description: YC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.45 Å) and eight longer (2.69 Å) Y–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Y and one C atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1205572
title: Materials Data on LiSn4Au3 by Materials Project

description: LiAu3Sn4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four Au and six Sn atoms to form distorted LiSn6Au4 tetrahedra that share corners with three equivalent SnAu4 tetrahedra and faces with six equivalent LiSn6Au4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.83 Å) Li–Au bond lengths. There are three shorter (3.18 Å) and three longer (3.22 Å) Li–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to one Li, one Au, and six Sn atoms. The Au–Au bond length is 2.93 Å. There are three shorter (2.84 Å) and three longer (2.96 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 8-coordinate geometry to one Au and seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.81–3.10 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to three equivalent Li and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.74–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the second Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with three equivalent LiSn6Au4 tetrahedra and corners with six equivalent SnAu4 tetrahedra. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1205573
title: Materials Data on KCO3 by Materials Project

description: KCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.30 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.43 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one C atom.
DOI: 10.17188/1205574
title: Materials Data on Pr4Se3N2 by Materials Project

description: Pr4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.04–3.07 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.16–3.36 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with five SePr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with six equivalent NPr4 tetrahedra, edges with six equivalent SePr6 octahedra, edges with three equivalent NPr4 tetrahedra, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with ten equivalent SePr6 octahedra, corners with four equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, edges with four equivalent NPr4 tetrahedra, and faces with two equivalent SePr6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°.
DOI: 10.17188/1205575
title: Materials Data on Zr(TeCl)6 by Materials Project

description: Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.
DOI: 10.17188/1205576
title: Materials Data on Hf(TeCl)6 by Materials Project

description: Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.15 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.
DOI: 10.17188/1205577
title: Materials Data on C2O3F2 by Materials Project

description: C2O3F2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight dicarbonic difluoride molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1205579
title: Materials Data on KTaS5 by Materials Project

description: KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom.
DOI: 10.17188/1205580
title: Materials Data on RbInSe2 by Materials Project

description: RbInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (3.48 Å) and four longer (3.60 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms.