cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191105
title: Materials Data on Nd(BOs)4 by Materials Project

description: Nd(OsB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) Nd–Os bond lengths. Os2- is bonded in a 4-coordinate geometry to two equivalent Nd2+ and four equivalent B+1.50+ atoms. There are a spread of Os–B bond distances ranging from 2.14–2.19 Å. B+1.50+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.
DOI: 10.17188/1191106
title: Materials Data on BaAs3 by Materials Project

description: BaAs3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.67- atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.60 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two As+0.67- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a distorted tetrahedral geometry to one Ba2+ and three As+0.67- atoms. The As–As bond length is 2.54 Å.
DOI: 10.17188/1191107
title: Materials Data on Sm3IrO7 by Materials Project

description: Sm3IrO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.72 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent IrO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–O bond distances ranging from 2.28–2.55 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ir5+ atom.
DOI: 10.17188/1191108
title: Materials Data on Nd3Tl by Materials Project

description: Nd3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Tl atoms to form distorted NdNd8Tl4 cuboctahedra that share corners with twelve equivalent NdNd8Tl4 cuboctahedra, edges with eight equivalent TlNd12 cuboctahedra, edges with sixteen equivalent NdNd8Tl4 cuboctahedra, faces with four equivalent TlNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Tl4 cuboctahedra. All Nd–Nd bond lengths are 3.54 Å. All Nd–Tl bond lengths are 3.54 Å. Tl is bonded to twelve equivalent Nd atoms to form TlNd12 cuboctahedra that share corners with twelve equivalent TlNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Tl4 cuboctahedra, faces with six equivalent TlNd12 cuboctahedra, and faces with twelve equivalent NdNd8Tl4 cuboctahedra.
DOI: 10.17188/1191109
title: Materials Data on Lu2Cu2O5 by Materials Project

description: Lu2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are one shorter (2.18 Å) and five longer (2.24 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form distorted OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Lu3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid.
DOI: 10.17188/1191110
title: Materials Data on Sc2Cu2O5 by Materials Project

description: Sc2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three ScO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form distorted OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sc3+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid.
DOI: 10.17188/1191111
title: Materials Data on Sr3As4 by Materials Project

description: Sr3As4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Sr–As bond distances ranging from 3.19–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to eight As+1.50- atoms to form a mixture of distorted edge and corner-sharing SrAs8 hexagonal bipyramids. There are a spread of Sr–As bond distances ranging from 3.18–3.33 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 8-coordinate geometry to six Sr2+ and two As+1.50- atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded in a 7-coordinate geometry to six Sr2+ and one As+1.50- atom.
DOI: 10.17188/1191112
title: Materials Data on YS by Materials Project

description: SY1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.77 Å. S is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191138
title: Materials Data on Li2GeO3 by Materials Project

description: Li2GeO3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent GeO4 tetrahedra and corners with seven equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra and corners with ten equivalent LiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ge4+ atoms to form corner-sharing OLi2Ge2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.
DOI: 10.17188/1191139
title: Materials Data on TbSi2 by Materials Project

description: TbSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. All Tb–Si bond lengths are 3.09 Å. Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Si atoms. All Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1191140
title: Materials Data on U(BRu)4 by Materials Project

description: U(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of U–B bond distances ranging from 2.96–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.14–2.26 Å. B3- is bonded in a 6-coordinate geometry to three equivalent U4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1191141
title: Materials Data on GdAl3(BO3)4 by Materials Project

description: GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.36 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1191142
title: Materials Data on KSb by Materials Project

description: KSb crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.94 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb1- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1191143
title: Materials Data on Li3Nd2(BO3)3 by Materials Project

description: Li3Nd2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.75 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one B3+ atom.
DOI: 10.17188/1191145
title: Materials Data on Yb15C19 by Materials Project

description: Yb15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Yb+2.93+ sites. In the first Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.53 Å) and four longer (2.58 Å) Yb–C bond lengths. In the second Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–C bond distances ranging from 2.57–2.73 Å. In the third Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.79 Å. In the fourth Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.77 Å. In the fifth Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–C bond distances ranging from 2.57–2.80 Å. There are six inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. The C–C bond length is 1.33 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four Yb+2.93+ and two C+2.32- atoms. The C–C bond length is 1.33 Å. In the fourth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. In the sixth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1191146
title: Materials Data on K2SiO3 by Materials Project

description: K2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.24 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.08 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.26 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms.