cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266490
title: Materials Data on Ag2F5 by Materials Project

description: Ag2F5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ag–F bond lengths. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ag–F bond distances ranging from 2.04–2.62 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Ag–F bond length. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ag–F bond distances ranging from 2.00–2.73 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.95–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag+2.50+ atoms.
DOI: 10.17188/1266491
title: Materials Data on Pr(MnSi)2 by Materials Project

description: PrMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.12 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1266493
title: Materials Data on CuBi3PbS6 by Materials Project

description: CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.21 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.63–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1266495
title: Materials Data on Ce2O3 by Materials Project

description: Ce2O3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–O bond lengths are 2.38 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ce–O bond distances ranging from 2.34–2.46 Å. O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1266496
title: Materials Data on NdCuSO by Materials Project

description: (NdO)CuS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction and one NdO sheet oriented in the (0, 0, 1) direction. In the CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the NdO sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nd–O bond lengths are 2.32 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1266497
title: Materials Data on Co2Mo3N by Materials Project

description: Co2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.72–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Co is bonded to nine equivalent Mo and three equivalent Co atoms to form CoCo3Mo9 cuboctahedra that share corners with fifteen equivalent CoCo3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent CoCo3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Co–Co bond lengths are 2.47 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent CoCo3Mo9 cuboctahedra, and faces with eight equivalent CoCo3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1266498
title: Materials Data on Ce5Co19 by Materials Project

description: Ce5Co19 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.81 Å) and twelve longer (3.16 Å) Ce–Co bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.82–3.25 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.83–3.19 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co7 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co7 cuboctahedra. All Co–Co bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.81 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.44 Å) and three longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Ce and seven Co atoms to form distorted CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight CoCe4Co8 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe5Co7 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe5Co7 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Co–Co bond lengths.
DOI: 10.17188/1266499
title: Materials Data on Ce5Ga3 by Materials Project

description: Ce5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ce and four equivalent Ga atoms. Both Ce–Ce bond lengths are 2.82 Å. All Ce–Ga bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.15–3.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ce and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Ce atoms.
DOI: 10.17188/1266501
title: Materials Data on K2Cu(CO3)2 by Materials Project

description: K2Cu(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.
DOI: 10.17188/1266502
title: Materials Data on Cu9S5 by Materials Project

description: Cu9S5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.79 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.51 Å) Cu–S bond lengths. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.26 Å) and three longer (2.41 Å) Cu–S bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.41 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded to seven Cu+1.11+ atoms to form a mixture of distorted edge and corner-sharing SCu7 trigonal pyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.
DOI: 10.17188/1266504
title: Materials Data on CsIn3 by Materials Project

description: CsIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve In atoms. All Cs–Cs bond lengths are 4.24 Å. There are four shorter (4.08 Å) and eight longer (4.32 Å) Cs–In bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and twelve In atoms. The Cs–Cs bond length is 4.20 Å. There are a spread of Cs–In bond distances ranging from 4.24–4.30 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent In atoms. All In–In bond lengths are 2.88 Å. In the second In site, In is bonded in a 10-coordinate geometry to five Cs and five In atoms. There are a spread of In–In bond distances ranging from 2.86–3.20 Å. In the third In site, In is bonded in a 9-coordinate geometry to three Cs and six In atoms. There are one shorter (3.00 Å) and two longer (3.17 Å) In–In bond lengths.
DOI: 10.17188/1266505
title: Materials Data on Dy5Ga3 by Materials Project

description: Dy5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to six Ga atoms. There are four shorter (3.03 Å) and two longer (3.55 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to five Ga atoms to form a mixture of distorted face, edge, and corner-sharing DyGa5 trigonal bipyramids. There are a spread of Dy–Ga bond distances ranging from 3.07–3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Dy atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Dy and one Ga atom. The Ga–Ga bond length is 2.64 Å.
DOI: 10.17188/1266506
title: Materials Data on KSn by Materials Project

description: KSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of K–Sn bond distances ranging from 3.81–3.87 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of K–Sn bond distances ranging from 3.72–3.89 Å. Sn is bonded in a 10-coordinate geometry to seven K and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.01 Å.
DOI: 10.17188/1266507
title: Materials Data on Na9Sn4 by Materials Project

description: Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.36 Å. There are four shorter (3.45 Å) and two longer (3.47 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.40 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.21–3.37 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.23–3.67 Å. In the fourth Na site, Na is bonded in a distorted q6 geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.38 Å. There are one shorter (3.67 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.85 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.99 Å.
DOI: 10.17188/1266508
title: Materials Data on ThTl by Materials Project

description: ThTl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.35–3.44 Å. In the second Th site, Th is bonded to seven Tl atoms to form a mixture of distorted edge, face, and corner-sharing ThTl7 pentagonal bipyramids. There are a spread of Th–Tl bond distances ranging from 3.17–3.55 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.31–3.44 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Th and four Tl atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Th atoms. In the third Tl site, Tl is bonded in a 7-coordinate geometry to seven Th and two equivalent Tl atoms.
DOI: 10.17188/1266509
title: Materials Data on K2MnH4(SeO5)2 by Materials Project

description: K2MnH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2MnH4(SeO5)2 sheet oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.87 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.15 Å) Mn–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one O2- atom. The O–O bond length is 1.48 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Se6+, and one O2- atom.
DOI: 10.17188/1266511
title: Materials Data on Na6TlSb4 by Materials Project

description: Na6TlSb4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.58 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.30 Å. There are a spread of Na–Sb bond distances ranging from 3.21–3.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.44 Å. There are a spread of Na–Sb bond distances ranging from 3.26–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.15–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.23 Å. There are a spread of Na–Sb bond distances ranging from 3.23–3.79 Å. Tl1+ is bonded in a 7-coordinate geometry to three Na1+, one Tl1+, and four Sb+1.75- atoms. The Tl–Tl bond length is 3.07 Å. There are a spread of Tl–Sb bond distances ranging from 3.11–3.60 Å. There are four inequivalent Sb+1.75- sites. In the first Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. The Sb–Sb bond length is 3.25 Å. In the second Sb+1.75- site, Sb+1.75- is bonded in a 6-coordinate geometry to seven Na1+, one Tl1+, and three Sb+1.75- atoms. There are one shorter (3.00 Å) and one longer (3.20 Å) Sb–Sb bond lengths. In the third Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. In the fourth Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom.
DOI: 10.17188/1266512
title: Materials Data on Lu7Te by Materials Project

description: Lu7Te crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted single-bond geometry to four equivalent Lu and one Te atom. There are two shorter (3.35 Å) and two longer (3.41 Å) Lu–Lu bond lengths. The Lu–Te bond length is 3.23 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Lu and two equivalent Te atoms. There are one shorter (3.43 Å) and two longer (3.47 Å) Lu–Lu bond lengths. Both Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded to twelve Lu atoms to form a mixture of distorted corner, edge, and face-sharing LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.27–3.74 Å. In the fourth Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Te atoms. There are two shorter (3.20 Å) and one longer (3.54 Å) Lu–Te bond lengths. Te is bonded in a 9-coordinate geometry to nine Lu atoms.