cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283445
title: Materials Data on Ca5Si2CO11 by Materials Project

description: Ca5(SiO4)2(CO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.27–2.66 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 2.30–2.53 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 2.35–2.67 Å. In the fourth 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 2.36–2.78 Å. In the fifth 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 2.29–2.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom.
DOI: 10.17188/1283447
title: Materials Data on NaZr2SN2Cl by Materials Project

description: NaZr2N2SCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form edge-sharing NaS3Cl3 octahedra. There are a spread of Na–S bond distances ranging from 2.81–2.87 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.82 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3-, two equivalent S2-, and one Cl1- atom. There are a spread of Zr–N bond distances ranging from 2.17–2.20 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Zr–S bond lengths. The Zr–Cl bond length is 2.97 Å. In the second Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3-, one S2-, and two equivalent Cl1- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. The Zr–S bond length is 2.73 Å. There are one shorter (2.91 Å) and one longer (3.01 Å) Zr–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with two equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. S2- is bonded to three equivalent Na1+ and three Zr4+ atoms to form distorted SNa3Zr3 octahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with three equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zr4+ atoms.
DOI: 10.17188/1283448
title: Materials Data on Ba2NaReO6 by Materials Project

description: Ba2NaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.31 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.98 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Re7+ atom.
DOI: 10.17188/1283449
title: Materials Data on LiCa4(BN2)3 by Materials Project

description: LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CaN6 octahedra. All Li–N bond lengths are 2.23 Å. Ca2+ is bonded to six equivalent N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ca–N bond lengths are 2.56 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one B3+ atom.
DOI: 10.17188/1283450
title: Materials Data on Rb2Sc(NO3)5 by Materials Project

description: Rb2Sc(NO3)5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.19–2.37 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom.
DOI: 10.17188/1283451
title: Materials Data on Rb3Pr2(NO3)9 by Materials Project

description: Rb3Pr2(NO3)9 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.33 Å. Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.59–2.76 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one N5+ atom.
DOI: 10.17188/1283452
title: Materials Data on LiEu3SiCl3O4 by Materials Project

description: LiEu3SiO4Cl3 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.56 Å) and four longer (2.71 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.26 Å) Li–O bond lengths. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 2-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.93 Å) Eu–O bond lengths. There are two shorter (2.96 Å) and two longer (3.05 Å) Eu–Cl bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.47–2.61 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Eu–Cl bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 2-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.75 Å) Eu–O bond lengths. There are two shorter (2.96 Å) and two longer (3.21 Å) Eu–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, three Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Eu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms.
DOI: 10.17188/1283455
title: Materials Data on Li4Re6S11 by Materials Project

description: Li4Re6S11 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.13 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with seven ReS5 square pyramids, an edgeedge with one LiS5 square pyramid, edges with two equivalent ReS5 square pyramids, and a faceface with one ReS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one LiS5 square pyramid, a cornercorner with one ReS5 square pyramid, edges with two equivalent LiS5 square pyramids, and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.49 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with four equivalent LiS5 square pyramids, and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.52 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with two equivalent LiS5 square pyramids, edges with four ReS5 square pyramids, and a faceface with one LiS5 square pyramid. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Re3+ atoms.
DOI: 10.17188/1283456
title: Materials Data on Os(CO)4 by Materials Project

description: Os(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight Os(CO)4 clusters. In four of the Os(CO)4 clusters, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In four of the Os(CO)4 clusters, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.
DOI: 10.17188/1283457
title: Materials Data on Os3C8(SO4)2 (SG:14) 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: 10.17188/1283460
title: Materials Data on Ba17Al3O7 by Materials Project

description: Ba17Al3O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of two Ba17Al3O7 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Ba–O bond lengths are 2.90 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Al and two O atoms. The Ba–Al bond length is 3.45 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a single-bond geometry to one O atom. The Ba–O bond length is 2.71 Å. In the fifth Ba site, Ba is bonded in a distorted single-bond geometry to one Al and one O atom. The Ba–Al bond length is 3.71 Å. The Ba–O bond length is 2.87 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to three O atoms. There are two shorter (3.08 Å) and one longer (3.22 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.72 Å) and one longer (2.84 Å) Ba–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.84 Å) Al–O bond length. In the second Al site, Al is bonded in a 8-coordinate geometry to eight Ba atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal bipyramidal geometry to three Ba and two equivalent Al atoms. In the second O site, O is bonded in a distorted single-bond geometry to five Ba and one Al atom. In the third O site, O is bonded in a 1-coordinate geometry to five Ba and one Al atom.
DOI: 10.17188/1283461
title: Materials Data on Na3Nd2(NO3)9 by Materials Project

description: Na3Nd2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.03 Å. Nd3+ is bonded to twelve O2- atoms to form distorted corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom.