cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674170
title: Materials Data on K3Li3P6O19 by Materials Project

description: K3Li3P6O19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.97–3.35 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Li, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Li, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent K atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Li, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Li, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms.
DOI: 10.17188/1674171
title: Materials Data on K7Na(TeO8)4 by Materials Project

description: K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (3.11 Å) and four longer (3.16 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.70 Å) and four longer (2.75 Å) K–O bond lengths. In the third 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 3.04–3.44 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent O atoms. All K–O bond lengths are 2.83 Å. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent TeO5 trigonal bipyramids. There are four shorter (2.30 Å) and two longer (2.61 Å) Na–O bond lengths. Te is bonded to five O atoms to form distorted TeO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one TeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K, one Na, and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one K and one Te atom.
DOI: 10.17188/1674172
title: Materials Data on ErCu5Sn by Materials Project

description: ErCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Er–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.27 Å) and two longer (3.40 Å) Er–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and one Sn atom. The Cu–Cu bond length is 3.03 Å. The Cu–Sn bond length is 2.78 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Er, five Cu, and three equivalent Sn atoms. There are one shorter (2.62 Å) and two longer (3.00 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Er and ten Cu atoms.
DOI: 10.17188/1674173
title: Materials Data on Cs2NaIrF6 by Materials Project

description: Cs2NaIrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent IrF6 octahedra. All Cs–F bond lengths are 3.16 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.40 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.06 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ir3+ atom.
DOI: 10.17188/1674174
title: Materials Data on PrZn2 by Materials Project

description: PrZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.41 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Zn atoms. There are three shorter (2.65 Å) and one longer (2.90 Å) Zn–Zn bond lengths.
DOI: 10.17188/1674175
title: Materials Data on Cs3Tl2Br9 by Materials Project

description: Cs3Tl2Br9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, an edgeedge with one TlBr4 tetrahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.96–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.82–4.20 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four Br1- atoms to form TlBr4 tetrahedra that share an edgeedge with one CsBr12 cuboctahedra. There are a spread of Tl–Br bond distances ranging from 2.61–2.68 Å. In the second Tl3+ site, Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with two equivalent TlBr6 octahedra and faces with four equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Br bond distances ranging from 2.71–3.01 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to three Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing BrCs4Tl2 octahedra. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Tl3+ atom.
DOI: 10.17188/1674176
title: Materials Data on Ba3UIn2O9 by Materials Project

description: Ba3UIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All U–O bond lengths are 2.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.24 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.13–2.22 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.21 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1674178
title: Materials Data on HfBr4 by Materials Project

description: HfBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hafnium tetrabromide molecules. Hf4+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Hf–Br bond lengths are 2.46 Å. Br1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1674179
title: Materials Data on Rb3Mo2HCO13 by Materials Project

description: Rb3Mo2CHO13 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.39 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.30 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. C is bonded in a trigonal planar geometry to one H and two O atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H is bonded in a single-bond geometry to one C atom. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb, one Mo, and one C atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb, one Mo, and one C atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom.
DOI: 10.17188/1674180
title: Materials Data on NiPRh by Materials Project

description: RhNiP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 11-coordinate geometry to six Ni and five P atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Rh–Ni bond lengths. There are one shorter (2.34 Å) and four longer (2.55 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 11-coordinate geometry to six Ni and five P atoms. There are four shorter (2.72 Å) and two longer (2.74 Å) Rh–Ni bond lengths. There are one shorter (2.34 Å) and four longer (2.55 Å) Rh–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to six Rh and four P atoms. There are two shorter (2.24 Å) and two longer (2.35 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to six Rh and four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.35 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Rh and three Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Rh and six Ni atoms.
DOI: 10.17188/1674181
title: Materials Data on Er6GaCo2 by Materials Project

description: Er6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.82 Å) and one longer (3.20 Å) Er–Co bond lengths. There are one shorter (2.97 Å) and one longer (3.24 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.71 Å) and two longer (2.80 Å) Er–Co bond lengths. The Er–Ga bond length is 3.33 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.87 Å) and one longer (3.17 Å) Er–Co bond lengths. There are one shorter (3.13 Å) and one longer (3.59 Å) Er–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.36 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Er atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Er atoms.
DOI: 10.17188/1674182
title: Materials Data on CeMg6Sb by Materials Project

description: Mg6CeSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Ce bond lengths. Both Mg–Sb bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Sb2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Sb2 cuboctahedra, edges with four equivalent MgMg10Sb2 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with four MgCe2Mg10 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.35 Å. Both Mg–Ce bond lengths are 3.32 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with six equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.39 Å. Ce is bonded to ten Mg and two equivalent Sb atoms to form distorted CeMg10Sb2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Sb2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Sb bond lengths are 3.18 Å. Sb is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.
DOI: 10.17188/1674183
title: Materials Data on LiMo2(PO4)3 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: 10.17188/1674184
title: Materials Data on Mg(AgO2)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: 10.17188/1674185
title: Materials Data on Cs6Cr2O7 by Materials Project

description: Cs6Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.59 Å. Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Cr4+ atom.