cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203713
title: Materials Data on Li5SbO5 by Materials Project

description: Li5SbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.15 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of corner and edge-sharing OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form OLi4Sb2 octahedra that share corners with six OLi4Sb2 octahedra and edges with ten OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form OLi5Sb octahedra that share corners with six OLi4Sb2 octahedra and edges with nine OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–28°.
DOI: 10.17188/1203715
title: Materials Data on Th2Ta2O9 by Materials Project

description: Ta2Th2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.82 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.87 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.83 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Th4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom.
DOI: 10.17188/1203717
title: Materials Data on Na3BP2 by Materials Project

description: Na3BP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.99–3.19 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.94–3.18 Å. B3+ is bonded in a linear geometry to two P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom.
DOI: 10.17188/1203718
title: Materials Data on Rb2GaSb2 by Materials Project

description: Rb2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of Rb–Sb bond distances ranging from 3.87–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of Rb–Sb bond distances ranging from 3.67–4.10 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.63–2.68 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.63 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Rb1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Rb1+ and two Ga3+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six Rb1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.88 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six Rb1+, one Ga3+, and one Sb+2.50- atom.
DOI: 10.17188/1203719
title: Materials Data on Cs2GaSb2 by Materials Project

description: Cs2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two Sb+2.50- atoms. There are one shorter (3.88 Å) and one longer (4.02 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are a spread of Cs–Sb bond distances ranging from 3.89–4.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1203720
title: Materials Data on KAlSb4 by Materials Project

description: KAlSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.73 Å. Al3+ is bonded to four Sb1- atoms to form corner-sharing AlSb4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Al–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to three equivalent K1+, two equivalent Al3+, and one Sb1- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.
DOI: 10.17188/1203721
title: Materials Data on KGaSb4 by Materials Project

description: KGaSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are two shorter (3.70 Å) and five longer (3.73 Å) K–Sb bond lengths. Ga3+ is bonded to four Sb1- atoms to form corner-sharing GaSb4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.72 Å) Ga–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ga3+, and one Sb1- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.
DOI: 10.17188/1203722
title: Materials Data on Na3InS3 by Materials Project

description: Na3InS3 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 trigonal pyramids that share corners with two NaS6 octahedra, corners with four equivalent NaS4 tetrahedra, corners with five equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with two equivalent NaS4 trigonal pyramids, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Na–S bond distances ranging from 2.78–2.88 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with three NaS6 octahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Na–S bond distances ranging from 2.77–2.86 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with three equivalent NaS6 octahedra, edges with two equivalent NaS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent NaS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.84–3.33 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with five NaS6 octahedra, edges with two equivalent InS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent NaS4 tetrahedra, corners with five equivalent NaS4 trigonal pyramids, edges with two NaS6 octahedra, an edgeedge with one NaS4 tetrahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SNa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–59°. In the third S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1203723
title: Materials Data on Na5InS4 by Materials Project

description: Na5InS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with four equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four NaS4 tetrahedra, an edgeedge with one NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two NaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–S bond distances ranging from 2.73–2.92 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with two equivalent NaS6 octahedra, corners with three equivalent InS4 tetrahedra, corners with nine NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, an edgeedge with one InS4 tetrahedra, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Na–S bond distances ranging from 2.88–3.20 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four equivalent NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two equivalent NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–S bond distances ranging from 2.71–2.96 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with ten NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, edges with two equivalent InS4 tetrahedra, and edges with four NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.91–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with six NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.
DOI: 10.17188/1203724
title: Materials Data on K5GaSe4 by Materials Project

description: K5GaSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–4.00 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.48 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with three equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent KSe5 trigonal bipyramids and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.
DOI: 10.17188/1203725
title: Materials Data on K3BiTe3 by Materials Project

description: K3BiTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are three shorter (3.70 Å) and three longer (3.78 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are three shorter (3.53 Å) and three longer (3.72 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are three shorter (3.54 Å) and three longer (3.73 Å) K–Te bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 2.92 Å. Te2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing TeK6Bi pentagonal bipyramids.
DOI: 10.17188/1203726
title: Materials Data on Tm(FeSi)2 by Materials Project

description: TmFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1203727
title: Materials Data on K2Te2As by Materials Project

description: K2AsTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.85 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.48–3.74 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.62–3.92 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.64 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one As2+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one As2+ atom.