cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350722
title: Materials Data on Ba3Si2(B3O8)2 by Materials Project

description: Ba3Si2B6O16 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 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one B3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+, one B3+, and one Si4+ atom.
DOI: 10.17188/1350723
title: Materials Data on CaAl2SiO6 by Materials Project

description: CaAl2SiO6 is Esseneite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.61 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1350725
title: Materials Data on Ca4SiN4 by Materials Project

description: Ca4SiN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.59 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, a cornercorner with one SiN4 tetrahedra, corners with three equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one SiN4 tetrahedra, edges with two equivalent CaN5 square pyramids, edges with two equivalent SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, a cornercorner with one CaN5 trigonal bipyramid, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.78–1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 16–65°. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom.
DOI: 10.17188/1350726
title: Materials Data on Ce2B8O15 by Materials Project

description: Ce2B8O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.94 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1350727
title: Materials Data on LaPO4 by Materials Project

description: LaPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) La–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1350728
title: Materials Data on K2Mg2Si2O7 by Materials Project

description: K2Mg2Si2O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.77 Å) and three longer (2.97 Å) K–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. All Mg–O bond lengths are 2.15 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.65 Å) and one longer (1.72 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to six equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Mg2+, and one Si4+ atom.
DOI: 10.17188/1350729
title: Materials Data on K2Al2Si3O10 by Materials Project

description: K2Al2Si3O10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.26 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1350730
title: Materials Data on CaMg(SiO3)2 by Materials Project

description: CaMgSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.94–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.72–1.92 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Mg2+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.
DOI: 10.17188/1350731
title: Materials Data on Ca5(SiN3)2 by Materials Project

description: Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four equivalent CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–N bond distances ranging from 2.39–2.57 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Si–N bond distances ranging from 1.75–1.84 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–41°. There is two shorter (1.75 Å) and two longer (1.83 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 19–76°.
DOI: 10.17188/1350733
title: Materials Data on Ba3Ga3N5 by Materials Project

description: Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with eight GaN4 tetrahedra and edges with four GaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.08 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent BaN6 pentagonal pyramids, corners with two GaN4 tetrahedra, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.08 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 2.00–2.03 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fourth N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms.
DOI: 10.17188/1350738
title: Materials Data on K2Ca3Si3O10 by Materials Project

description: K2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.34 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.80 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one Si4+ atom.