cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192945
title: Materials Data on Cd4GeSe6 by Materials Project

description: Cd4GeSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.
DOI: 10.5517/ccdc.csd.cc23k9yy
title: CCDC 1953060: Experimental Crystal Structure Determination

description: Related Article: Michael J. Celestine, Mark A.W. Lawrence, Olivier Schott, Vincent Picard, Garry S. Hanan, Emily M. Marquez, Chekeyl G. Harold, Cole T. Kuester, Blaise A. Frenzel, Christopher G. Hamaker, Sean E. Hightower, Colin D. McMillen, Alvin A. Holder|2021|Inorg.Chim.Acta|517|120195|doi:10.1016/j.ica.2020.120195
DOI: 10.17188/1192946
title: Materials Data on Tb3S3N by Materials Project

description: Tb3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. Both Tb–N bond lengths are 2.30 Å. There are a spread of Tb–S bond distances ranging from 2.78–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Tb–N bond length is 2.27 Å. There are a spread of Tb–S bond distances ranging from 2.73–3.08 Å. In the third Tb3+ site, Tb3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing TbS5N octahedra. The Tb–N bond length is 2.19 Å. There are a spread of Tb–S bond distances ranging from 2.75–3.03 Å. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share corners with two equivalent STb5 square pyramids, corners with two equivalent NTb4 tetrahedra, and edges with three equivalent STb5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent NTb4 tetrahedra, edges with four equivalent STb5 square pyramids, and edges with three equivalent NTb4 tetrahedra.
DOI: 10.17188/1192947
title: Materials Data on Na3GaS3 by Materials Project

description: Na3GaS3 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 in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.35 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.48 Å. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Na1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.
DOI: 10.17188/1192948
title: Materials Data on Ca3Cd2 by Materials Project

description: Ca3Cd2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Cd atoms. All Ca–Cd bond lengths are 3.55 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.34 Å) Ca–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to eight Ca and two equivalent Cd atoms. There are one shorter (3.14 Å) and one longer (3.16 Å) Cd–Cd bond lengths.
DOI: 10.17188/1192949
title: Materials Data on TlZnPO4 by Materials Project

description: ZnTlPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.04 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent TlO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1192950
title: Materials Data on RbEuPO4 by Materials Project

description: RbEuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.48 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.52–2.94 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Eu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, three equivalent Eu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, two equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1192951
title: Materials Data on Ba3NbAs3O by Materials Project

description: Ba3NbAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.58 Å. The Ba–O bond length is 2.68 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent NbAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one NbAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.70 Å. Nb5+ is bonded to three As3- and one O2- atom to form distorted NbAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–As bond lengths. The Nb–O bond length is 1.91 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ba2+ and one Nb5+ atom to form AsBa5Nb octahedra that share corners with two equivalent AsBa5Nb octahedra, corners with four equivalent OBa3Nb tetrahedra, edges with ten AsBa5Nb octahedra, and an edgeedge with one OBa3Nb tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Nb5+ atom to form distorted AsBa5Nb octahedra that share corners with six equivalent AsBa5Nb octahedra, corners with two equivalent OBa3Nb tetrahedra, edges with eight AsBa5Nb octahedra, and edges with two equivalent OBa3Nb tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Nb5+ atom to form OBa3Nb tetrahedra that share corners with eight AsBa5Nb octahedra and edges with five AsBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 23–75°.
DOI: 10.17188/1192952
title: Materials Data on Cd4SiS6 by Materials Project

description: Cd4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1192953
title: Materials Data on SiF4 by Materials Project

description: SiF4 is Silicon tetrafluoride structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two silane, tetrafluoro- molecules. Si4+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Si–F bond lengths are 1.58 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1192955
title: Materials Data on YSnF7 by Materials Project

description: YSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.39 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Y3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Sn4+ atom.
DOI: 10.17188/1192956
title: Materials Data on KYbP2O7 by Materials Project

description: KYbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.43 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–54°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.5517/ccdc.csd.cc256n9c
title: CCDC 2002392: Experimental Crystal Structure Determination

description: Related Article: Aleksandr A. Sapianik, Evgeny R. Dudko, Denis G. Samsonenko, Vladimir A. Lazarenko, Pavel V. Dorovatovskii, Vladimir P. Fedin|2021|Inorg.Chim.Acta|517|120216|doi:10.1016/j.ica.2020.120216
DOI: 10.17188/1192957
title: Materials Data on LiTmSn by Materials Project

description: LiTmSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Tm and four Sn atoms. There are a spread of Li–Tm bond distances ranging from 3.09–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.18 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Tm and four Sn atoms. There are three shorter (3.17 Å) and three longer (3.38 Å) Li–Tm bond lengths. There are three shorter (2.71 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.16 Å) and three longer (3.31 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.15–3.33 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Tm atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six equivalent Tm atoms.
DOI: 10.17188/1192958
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.06 Å) and two longer (2.24 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1192959
title: Materials Data on CaCu3(SnO3)4 by Materials Project

description: CaCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.72 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1192960
title: Materials Data on Tl2TeO6 by Materials Project

description: Tl2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tl–O bond distances ranging from 2.22–2.34 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Tl–O bond distances ranging from 2.25–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom.
DOI: 10.17188/1192961
title: Materials Data on Sr3Sn5 by Materials Project

description: Sr3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.42–3.65 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.43–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and four Sn atoms. There are two shorter (3.13 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms.