cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278912
title: Materials Data on Fe4Si2Sn7O16 by Materials Project

description: FeFe3Si2Sn7O16 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one iron molecule and one Fe3Sn7Si2O16 sheet oriented in the (0, 0, 1) direction. In the Fe3Sn7Si2O16 sheet, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent SnO4 trigonal pyramids, edges with two equivalent SnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.16 Å) and four longer (2.33 Å) Fe–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the second Sn2+ site, Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. All Sn–O bond lengths are 2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with six equivalent SnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 68°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe+2.50+ and two Sn2+ atoms to form a mixture of distorted corner and edge-sharing OFe2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Fe+2.50+ and one Si4+ atom to form a mixture of corner and edge-sharing OFe3Si tetrahedra.
DOI: 10.17188/1278913
title: Materials Data on Yb5(InSb3)2 by Materials Project

description: Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.
DOI: 10.17188/1278914
title: Materials Data on YbBi2IO4 by Materials Project

description: YbBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.42 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–I bond lengths are 3.71 Å. O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYb2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1278915
title: Materials Data on YbNi2B2C by Materials Project

description: YbNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Yb–C bond lengths are 2.54 Å. Ni1+ is bonded to four equivalent B atoms to form NiB4 tetrahedra that share corners with four equivalent CYb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ni–B bond lengths are 2.07 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.46 Å. C4- is bonded to four equivalent Yb2+ and two equivalent B atoms to form distorted CYb4B2 octahedra that share corners with four equivalent CYb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CYb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278916
title: Materials Data on Rb2PdI6 by Materials Project

description: Rb2PdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with four equivalent PdI6 octahedra. All Rb–I bond lengths are 4.05 Å. Pd4+ is bonded to six equivalent I1- atoms to form PdI6 octahedra that share faces with eight equivalent RbI12 cuboctahedra. All Pd–I bond lengths are 2.73 Å. I1- is bonded to four equivalent Rb1+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing IRb4Pd square pyramids.
DOI: 10.17188/1278917
title: Materials Data on Ce2Si7Rh15 by Materials Project

description: Ce2Rh15Si7 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to six Rh atoms. There are two shorter (2.46 Å) and four longer (3.31 Å) Ce–Rh bond lengths. In the second Ce site, Ce is bonded in a distorted cuboctahedral geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.00 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two Ce and four Si atoms. There are two shorter (2.41 Å) and two longer (2.64 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.69 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to four Si atoms. There are two shorter (2.36 Å) and two longer (2.54 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Rh atoms.
DOI: 10.17188/1278918
title: Materials Data on Na3Li3N2 by Materials Project

description: NaLi(NaLiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NaLi sheet oriented in the (0, 0, 1) direction and one NaLiN sheet oriented in the (0, 0, 1) direction. In the NaLi sheet, Na1+ is bonded in a square co-planar geometry to four equivalent Li1+ atoms. All Na–Li bond lengths are 2.69 Å. Li1+ is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the NaLiN sheet, Na1+ is bonded in a distorted water-like geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.46 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.10 Å. N3- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Li1+ atoms.
DOI: 10.17188/1278919
title: Materials Data on Cs4K2Cu(SiO4)2 by Materials Project

description: Cs4K2Cu(SiO4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.30 Å. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.69 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent K1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one K1+, and one Si4+ atom.
DOI: 10.17188/1278920
title: Materials Data on Ba5Os3NO18 by Materials Project

description: Ba5(OsO5)3NO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.88 Å. Os7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.75–1.89 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one N5+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing OBa3Os tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Os7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Os7+ atom.
DOI: 10.17188/1278921
title: Materials Data on GdBi2IO4 by Materials Project

description: GdBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.66 Å. O2- is bonded to two equivalent Gd3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OGd2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1278922
title: Materials Data on Se2SN2Cl by Materials Project

description: N2Se2SCl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four N2Se2SCl ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.90 Å. In the second Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.91 Å. S2- is bonded in a bent 120 degrees geometry to two N+0.50+ and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) S–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two Se1+ and two equivalent S2- atoms.
DOI: 10.17188/1278923
title: Materials Data on Cu3BiSe2BrO8 by Materials Project

description: Cu3Bi(SeO4)2Br crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se1+ atom.
DOI: 10.17188/1278924
title: Materials Data on CuAsPbS3 by Materials Project

description: PbCuAsS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.30 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two Pb2+, and one As3+ atom.
DOI: 10.17188/1278925
title: Materials Data on TlHg3As2Cl3 by Materials Project

description: Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Tl–Cl bond distances ranging from 3.03–3.40 Å. As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. The As–As bond length is 2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1278926
title: Materials Data on Ce2P3Au by Materials Project

description: Ce2AuP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 octahedra that share corners with four equivalent AuP4 tetrahedra, edges with six equivalent CeP6 octahedra, and an edgeedge with one AuP4 tetrahedra. There are a spread of Ce–P bond distances ranging from 2.91–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ce–P bond distances ranging from 2.87–3.10 Å. Au3+ is bonded to four P3- atoms to form distorted AuP4 tetrahedra that share corners with two equivalent PCe5P octahedra, corners with four equivalent CeP6 octahedra, corners with four equivalent AuP4 tetrahedra, and an edgeedge with one CeP6 octahedra. The corner-sharing octahedra tilt angles range from 15–100°. There are a spread of Au–P bond distances ranging from 2.45–2.79 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ce3+ and two equivalent Au3+ atoms to form distorted PCe4Au2 octahedra that share corners with five equivalent PCe5P octahedra and edges with seven PCe4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, two equivalent Au3+, and one P3- atom. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded to five Ce3+ and one P3- atom to form distorted PCe5P octahedra that share corners with five equivalent PCe4Au2 octahedra, corners with two equivalent AuP4 tetrahedra, and edges with seven PCe4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–64°.
DOI: 10.17188/1278927
title: Materials Data on AlBiTeCl4 by Materials Project

description: AlBiTeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiTe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Al–Cl bond distances ranging from 2.13–2.18 Å. Bi3+ is bonded to three equivalent Te2- and three Cl1- atoms to form distorted BiTe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiTe3Cl3 octahedra. There are a spread of Bi–Te bond distances ranging from 2.99–3.05 Å. There are a spread of Bi–Cl bond distances ranging from 3.10–3.34 Å. Te2- is bonded in a 7-coordinate geometry to three equivalent Bi3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.08 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom.