cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655046
title: Materials Data on KRbMg6O7 by Materials Project

description: RbKMg6O7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbKMg6O7 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.67 Å. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.51 Å) and one longer (3.17 Å) K–O bond lengths. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.08 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.08 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.07 Å. In the fourth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four equivalent Mg2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent K1+ and three Mg2+ atoms to form a mixture of corner and edge-sharing OK2Mg3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with five OK2Mg3 trigonal bipyramids and edges with four equivalent ORb2Mg3 trigonal bipyramids.
DOI: 10.17188/1655047
title: Materials Data on Zr2Se3 by Materials Project

description: Zr2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–Se bond distances ranging from 2.67–2.78 Å. In the second Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and four longer (2.77 Å) Zr–Se bond lengths. In the third Zr3+ site, Zr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.69 Å) and two longer (2.72 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr3+ atoms.
DOI: 10.17188/1655048
title: Materials Data on Sc2Si4Mo3 by Materials Project

description: Sc2Mo3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and faces with three equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sc–Si bond distances ranging from 2.70–2.92 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–Si bond distances ranging from 2.57–2.75 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and a faceface with one MoSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Mo–Si bond distances ranging from 2.50–2.63 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, six Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Mo+3.33+, and one Si4- atom.
DOI: 10.17188/1655049
title: Materials Data on Ba2SnS4O11 by Materials Project

description: Ba2SnS4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.29 Å. Sn2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Sn–O bond lengths. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.57 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.56 Å. In the fourth S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sn2+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ba2+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom.
DOI: 10.17188/1655050
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.23 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.54 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. In the fourth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1655051
title: Materials Data on K2ScSi2O7 by Materials Project

description: K2ScSi2O7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.67 Å) and one longer (2.80 Å) K–O bond lengths. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.09 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the fourth 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 2.81–3.07 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Sc–O bond distances ranging from 2.09–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–35°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Sc, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to three K, one Sc, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted linear geometry to two K, one Sc, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the eighth O site, O is bonded in a distorted linear geometry to one K and two equivalent Sc atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two K, one Sc, and one Si atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one K and two equivalent Sc atoms.
DOI: 10.17188/1655052
title: Materials Data on TiCrSbO6 by Materials Project

description: TiCrSbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr3+, and one Sb5+ atom.
DOI: 10.17188/1655053
title: Materials Data on Mn3Co3(SbO8)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: 10.17188/1655054
title: Materials Data on ZnAg2(PS3)2 by Materials Project

description: Ag2Zn(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent ZnS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Ag–S bond distances ranging from 2.48–3.30 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent ZnS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–77°. There are a spread of Ag–S bond distances ranging from 2.49–3.21 Å. Zn2+ is bonded to six S2- atoms to form distorted ZnS6 octahedra that share corners with eight AgS4 trigonal pyramids. There are a spread of Zn–S bond distances ranging from 2.47–2.82 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Zn2+, and one P4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Zn2+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P4+ atom.
DOI: 10.17188/1655055
title: Materials Data on Sn2SeN2 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: 10.17188/1655056
title: Materials Data on KUC3O10 by Materials Project

description: KUC3O10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KUC3O10 sheets oriented in the (0, 1, 0) direction. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.62–3.22 Å. U is bonded in a distorted linear geometry to four O atoms. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the third O site, O is bonded in a single-bond geometry to one K and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom.
DOI: 10.17188/1655057
title: Materials Data on Mn2FeO6 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: 10.17188/1655058
title: Materials Data on Mn5(SiO5)2 by Materials Project

description: Mn5(SiO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Mn–O bond distances ranging from 2.09–2.42 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are two shorter (2.15 Å) and four longer (2.30 Å) Mn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.40+ atoms.
DOI: 10.17188/1655059
title: Materials Data on LiVCuO4 by Materials Project

description: LiCuVO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.29 Å) Li–O bond lengths. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with eleven OLiVCu2 trigonal pyramids, edges with three OLiVCu2 trigonal pyramids, and a faceface with one OLi2V2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OLiVCu2 trigonal pyramids.