cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350703
title: Materials Data on BaLi2Mg(PO4)2 by Materials Project

description: Li2BaMgP2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 70°. There are three shorter (2.00 Å) and one longer (2.19 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent LiO4 tetrahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.87 Å) and six longer (2.96 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1350704
title: Materials Data on Ba2NaO by Materials Project

description: NaBa2O is I4/mcm-derived structured and crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.28–4.35 Å. Ba is bonded in an L-shaped geometry to four equivalent Na and two equivalent O atoms. Both Ba–O bond lengths are 2.53 Å. O is bonded to four equivalent Ba atoms to form edge-sharing OBa4 tetrahedra.
DOI: 10.17188/1350706
title: Materials Data on LiAl(GeO3)2 by Materials Project

description: LiAlGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.18 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent GeO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of Ge–O bond distances ranging from 1.74–2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with three equivalent GeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of edge and corner-sharing OLiAl2Ge tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two Ge4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiAl2Ge tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms.
DOI: 10.17188/1350707
title: Materials Data on CsCa10(PO4)7 by Materials Project

description: CsCa10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.28 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.32 Å) and three longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the third 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 2.37–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.98 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Ca2+, and one P5+ atom.
DOI: 10.17188/1350709
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.78–2.95 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom.
DOI: 10.17188/1350710
title: Materials Data on Na3Zn(BO2)5 by Materials Project

description: Na3ZnB5O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent B3+ sites. In the first 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 1.35–1.41 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 1.33–1.42 Å. In the third 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 fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the fifth 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 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.
DOI: 10.17188/1350711
title: Materials Data on HeSiO2 by Materials Project

description: HeSiO2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve helium molecules and one SiO2 framework. In the SiO2 framework, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1350713
title: Materials Data on Na3Li2Al(SiO4)2 by Materials Project

description: Na3Li2Al(SiO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. 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 four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two equivalent Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Li1+, and one Si4+ atom.
DOI: 10.17188/1350714
title: Materials Data on Ba2Mg(BO2)6 by Materials Project

description: Ba2Mg(B3O6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom.
DOI: 10.17188/1350715
title: Materials Data on Na2Al2Si3O10 by Materials Project

description: Na2Al2Si3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.12 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 1.76–1.79 Å. In the second Al3+ site, 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 four 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 (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second 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 (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third 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 AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth 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 AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1350716
title: Materials Data on EuMg3SiN4 by Materials Project

description: Mg3EuSiN4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.25 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.76 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.02–2.21 Å. Eu2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Eu–N bond distances ranging from 2.65–3.12 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Mg2+, two equivalent Eu2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three Mg2+, two equivalent Eu2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Mg2+, two equivalent Eu2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to four Mg2+, one Eu2+, and one Si4+ atom.
DOI: 10.17188/1350717
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1350719
title: Materials Data on K2Na3P3O10 by Materials Project

description: K2Na3P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There is three shorter (1.53 Å) and one longer (1.67 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.62 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Na1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom.
DOI: 10.17188/1350720
title: Materials Data on TcN by Materials Project

description: TcN crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Tc–N bond lengths are 2.03 Å. N3- is bonded in a square co-planar geometry to four equivalent Tc3+ atoms.