cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191558
title: Materials Data on Tm3Co29(Si2B5)2 by Materials Project

description: Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.12 Å. The Co–Si bond length is 2.32 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.33 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.64 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Tm3+ and nine Co+1.28+ atoms.
DOI: 10.17188/1191559
title: Materials Data on Lu3Co29(Si2B5)2 by Materials Project

description: Lu3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Lu3Co28(B5Si2)2 framework. In the Lu3Co28(B5Si2)2 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.18 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.13 Å. The Co–Si bond length is 2.31 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.52 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.32 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.63 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Lu3+ and nine Co+1.28+ atoms.
DOI: 10.17188/1191560
title: Materials Data on Ba6Si25 by Materials Project

description: Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å) Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.
DOI: 10.17188/1191561
title: Materials Data on Tl(TeMo)3 by Materials Project

description: (MoTe)3Tl crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two thallium molecules and one MoTe ribbon oriented in the (0, 0, 1) direction. In the MoTe ribbon, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 4-coordinate geometry to four equivalent Mo atoms.
DOI: 10.17188/1191562
title: Materials Data on CeSc3(BO3)4 by Materials Project

description: CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–O bond lengths are 2.47 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent CeO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1191563
title: Materials Data on B by Materials Project

description: B is beta Boron structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are fifteen inequivalent B sites. In the first B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the second B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–1.88 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.85 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.64 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a distorted q6 geometry to nine B atoms. There is three shorter (1.73 Å) and three longer (1.85 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six equivalent B atoms. All B–B bond lengths are 1.73 Å. In the eighth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.83 Å) B–B bond length. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.78 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.82 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–2.01 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) B–B bond length. In the fifteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms.
DOI: 10.17188/1191564
title: Materials Data on TbS by Materials Project

description: TbS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing TbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–S bond lengths are 2.78 Å. S is bonded to six equivalent Tb atoms to form a mixture of corner and edge-sharing STb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191565
title: Materials Data on ZnAg2P2O7 by Materials Project

description: Ag2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.77 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.85 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1191566
title: Materials Data on Rb3P6N11 by Materials Project

description: Rb3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Rb–N bond distances ranging from 2.91–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.25 Å) and six longer (3.37 Å) Rb–N bond lengths. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Rb1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four Rb1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent P5+ atoms.
DOI: 10.17188/1191567
title: Materials Data on Cs3P6N11 by Materials Project

description: Cs3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.41 Å) and six longer (3.45 Å) Cs–N bond lengths. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.71 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cs1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four Cs1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent P5+ atoms.
DOI: 10.17188/1191568
title: Materials Data on SmO by Materials Project

description: SmO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.48 Å. O2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191569
title: Materials Data on Pr2CuO4 by Materials Project

description: Pr2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (1.93 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OPr4Cu square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1191603
title: Materials Data on RbSm2CuSe4 by Materials Project

description: RbSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.36–3.98 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sm–Se bond distances ranging from 2.88–3.02 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and four equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeRb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°.
DOI: 10.17188/1191604
title: Materials Data on RbDy2CuSe4 by Materials Project

description: RbDy2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.32–3.94 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three equivalent DySe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent DySe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Dy–Se bond distances ranging from 2.84–2.97 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent DySe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Dy3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+, three equivalent Dy3+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing SeRb2Dy3Cu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 5–47°.
DOI: 10.17188/1191605
title: Materials Data on BaPr2MnS5 by Materials Project

description: BaPr2MnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are eight shorter (3.43 Å) and two longer (3.44 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.10 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191606
title: Materials Data on RbNa2Ge17 by Materials Project

description: RbNa2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one Na2Ge17 framework. In the Na2Ge17 framework, Na is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.43–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Na and four Ge atoms to form a mixture of edge and corner-sharing GeNa2Ge4 tetrahedra. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to three equivalent Na and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ge atoms.
DOI: 10.17188/1191607
title: Materials Data on Sm3NbS3O4 by Materials Project

description: Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.09 Å. There are a spread of Sm–O bond distances ranging from 2.34–2.95 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–2.96 Å. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.12 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Sm3+ and one Nb5+ atom.