cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191017
title: Materials Data on Cs4KLiGa2F12 by Materials Project

description: Cs4KLiGa2F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cs–F bond distances ranging from 3.19–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.25–3.39 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.61 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent GaF6 octahedra. All Li–F bond lengths are 2.07 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent KF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.91 Å) and three longer (1.96 Å) Ga–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one K1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Ga3+ atom.
DOI: 10.17188/1191018
title: Materials Data on LaS2 by Materials Project

description: LaS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.91–3.25 Å. There are three inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom. The S–S bond length is 2.11 Å. In the third S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom.
DOI: 10.17188/1191019
title: Materials Data on Sm2Se3 by Materials Project

description: Sm2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.50 Å. In the second Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form a mixture of distorted corner and edge-sharing SmSe7 pentagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.94–3.02 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 square pyramids. In the second Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to five Sm3+ atoms.
DOI: 10.17188/1191020
title: Materials Data on Sn2S3 by Materials Project

description: Sn2S3 is trigonal omega-like structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2S3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. In the second Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms.
DOI: 10.17188/1191021
title: Materials Data on Ca3Si2SnO9 by Materials Project

description: Ca3SnSi2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SiO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Sn4+ atom to form distorted OCa3Sn tetrahedra that share corners with five OCa3Si tetrahedra and edges with two OCa3Sn tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with four OCa3Si tetrahedra and edges with two OCa3Sn tetrahedra.
DOI: 10.17188/1191022
title: Materials Data on Tl by Materials Project

description: Tl is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tl is bonded to twelve equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.56 Å) Tl–Tl bond lengths.
DOI: 10.17188/1191023
title: Materials Data on Nd2Fe17 by Materials Project

description: Nd2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the third Fe site, Fe is bonded to three equivalent Nd and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeNd3Fe9 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.42 Å.
DOI: 10.17188/1191024
title: Materials Data on Sr3Y2(GeO4)3 by Materials Project

description: Sr3Y2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.58 Å) and four longer (2.72 Å) Sr–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Y–O bond lengths are 2.27 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.80 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ge4+ atom.
DOI: 10.17188/1191025
title: Materials Data on KSnAsO5 by Materials Project

description: KSnOAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.36 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–O bond distances ranging from 2.02–2.17 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Sn4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one As5+ atom.
DOI: 10.17188/1191026
title: Materials Data on RbSnAsO5 by Materials Project

description: RbSnAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.42 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 2.01–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Sn4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom.
DOI: 10.17188/1191027
title: Materials Data on Sm(ZnP)3 by Materials Project

description: Zn3SmP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent P3- atoms to form SmP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Sm–P bond lengths are 2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.33 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent SmP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent SmP6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.42 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PSm3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Sm3+ and three equivalent Zn2+ atoms to form PSm3Zn3 octahedra that share corners with three equivalent PSm3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PSm3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191028
title: Materials Data on Na2Si3O7 by Materials Project

description: Na2Si3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two Si4+ atoms.
DOI: 10.17188/1191029
title: Materials Data on RbFe2Se3 by Materials Project

description: RbFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.05 Å. Fe+2.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1191031
title: Materials Data on Th(AlC)4 by Materials Project

description: Th(AlC)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Th–C bond lengths are 2.76 Å. Al3+ is bonded to four equivalent C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are a spread of Al–C bond distances ranging from 1.98–2.12 Å. C4- is bonded in a 6-coordinate geometry to two equivalent Th4+ and four equivalent Al3+ atoms.
DOI: 10.17188/1191032
title: Materials Data on Rb2CdSi5O12 by Materials Project

description: Rb2CdSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.89 Å) and one longer (2.95 Å) Rb–O bond lengths. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1191033
title: Materials Data on Co9S8 by Materials Project

description: Co9S8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co+1.78+ sites. In the first Co+1.78+ site, Co+1.78+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent CoS6 octahedra, corners with six equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.10 Å) and three longer (2.20 Å) Co–S bond lengths. In the second Co+1.78+ site, Co+1.78+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. All Co–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Co+1.78+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Co+1.78+ atoms.