cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204816
title: Materials Data on MgAu3 by Materials Project

description: MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded in a 12-coordinate geometry to four Mg atoms. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Mg atoms.
DOI: 10.17188/1204817
title: Materials Data on Mn2Au by Materials Project

description: Mn2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mn2Au sheets oriented in the (0, 0, 1) direction. Mn is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.82 Å. Au is bonded to eight equivalent Mn atoms to form a mixture of distorted edge and face-sharing AuMn8 cuboctahedra.
DOI: 10.17188/1204818
title: Materials Data on Er2CdS4 by Materials Project

description: Er2CdS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.59 Å. S2- is bonded to three equivalent Er3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SEr3Cd trigonal pyramids.
DOI: 10.17188/1204819
title: Materials Data on Mn2Au5 by Materials Project

description: Au5Mn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn+2.50+ is bonded in a distorted q6 geometry to eleven Au1- atoms. There are a spread of Mn–Au bond distances ranging from 2.84–2.97 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn+2.50+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to five equivalent Mn+2.50+ atoms. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Mn+2.50+ atoms.
DOI: 10.17188/1204820
title: Materials Data on Mn9Au31 by Materials Project

description: Mn9Au31 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge, face, and corner-sharing MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.84–2.90 Å. In the second Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form MnAu12 cuboctahedra that share corners with five equivalent MnAu12 cuboctahedra, edges with two equivalent AuMn4Au8 cuboctahedra, edges with six equivalent MnAu12 cuboctahedra, a faceface with one AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.81–2.93 Å. In the third Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge and face-sharing MnAu12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.91 Å) Mn–Au bond lengths. There are nine inequivalent Au+0.58- sites. In the first Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the second Au+0.58- site, Au+0.58- is bonded in a distorted square co-planar geometry to four equivalent Mn2+ atoms. In the third Au+0.58- site, Au+0.58- is bonded to four equivalent Mn2+ and eight equivalent Au+0.58- atoms to form distorted AuMn4Au8 cuboctahedra that share corners with twelve AuMn3 cuboctahedra, edges with four equivalent AuMn4 cuboctahedra, edges with eight equivalent MnAu12 cuboctahedra, faces with two equivalent AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the fourth Au+0.58- site, Au+0.58- is bonded to three Mn2+ atoms to form distorted AuMn3 cuboctahedra that share corners with nine AuMn4Au8 cuboctahedra and edges with three AuMn4 cuboctahedra. In the fifth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with twelve AuMn3 cuboctahedra and edges with four AuMn4Au8 cuboctahedra. In the sixth Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the seventh Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the eighth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with ten AuMn4Au8 cuboctahedra and edges with five AuMn3 cuboctahedra. In the ninth Au+0.58- site, Au+0.58- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mn2+ and two equivalent Au+0.58- atoms.
DOI: 10.17188/1204821
title: Materials Data on Pb3Au by Materials Project

description: AuPb3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the fifth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the sixth Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms. In the seventh Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms.
DOI: 10.17188/1204822
title: Materials Data on TbPbAu by Materials Project

description: TbAuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded to four equivalent Au and six equivalent Pb atoms to form a mixture of distorted face and corner-sharing TbPb6Au4 tetrahedra. All Tb–Au bond lengths are 2.97 Å. All Tb–Pb bond lengths are 3.43 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Pb atoms. All Au–Pb bond lengths are 2.97 Å. Pb is bonded in a distorted q6 geometry to six equivalent Tb and four equivalent Au atoms.
DOI: 10.17188/1204823
title: Materials Data on PrAu2 by Materials Project

description: PrAu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Au atoms. There are a spread of Pr–Au bond distances ranging from 3.25–3.48 Å. Au is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Au atoms. There are a spread of Au–Au bond distances ranging from 2.77–3.14 Å.
DOI: 10.17188/1204824
title: Materials Data on Rb4Sn2Au7 by Materials Project

description: Rb4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.04 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Rb–Au bond lengths are 3.68 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Rb and six equivalent Au atoms to form edge-sharing AuRb6Au6 cuboctahedra. All Au–Au bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Rb, one Au, and one Sn atom. The Au–Sn bond length is 2.66 Å. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.
DOI: 10.17188/1204825
title: Materials Data on SmAu3 by Materials Project

description: SmAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sm3+ is bonded to twelve Au1- atoms to form a mixture of face, edge, and corner-sharing SmAu12 cuboctahedra. There are a spread of Sm–Au bond distances ranging from 3.06–3.19 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Sm3+ atoms.
DOI: 10.17188/1204827
title: Materials Data on USnAu2 by Materials Project

description: USnAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All U–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Sn atoms. All Au–Sn bond lengths are 3.04 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1204828
title: Materials Data on K2SiF6 by Materials Project

description: K2SiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent SiF6 octahedra. All K–F bond lengths are 2.94 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Si4+ atom.
DOI: 10.17188/1204829
title: Materials Data on SrAu by Materials Project

description: SrAu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.34 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.33 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.35 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.34 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.37 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. There are ten inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.01 Å. In the fourth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the sixth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the seventh Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the eighth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the ninth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms.
DOI: 10.17188/1204830
title: Materials Data on Sr3Au2 by Materials Project

description: Sr3Au2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Sr–Au bond distances ranging from 3.23–3.71 Å. In the second Sr site, Sr is bonded in an octahedral geometry to six equivalent Au atoms. All Sr–Au bond lengths are 3.34 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are three shorter (3.23 Å) and three longer (3.37 Å) Sr–Au bond lengths. Au is bonded in a 9-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1204831
title: Materials Data on Sr7Au3 by Materials Project

description: Sr7Au3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. All Sr–Au bond lengths are 3.20 Å. In the second Sr site, Sr is bonded in a distorted L-shaped geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 3.25 Å. In the third Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent Au atoms. There are one shorter (3.25 Å) and two longer (3.27 Å) Sr–Au bond lengths. Au is bonded in a 6-coordinate geometry to six Sr atoms.
DOI: 10.17188/1204832
title: Materials Data on VAu2 by Materials Project

description: VAu2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V2+ is bonded in a distorted q6 geometry to ten equivalent Au1- atoms. There are a spread of V–Au bond distances ranging from 2.79–2.95 Å. Au1- is bonded in a 12-coordinate geometry to five equivalent V2+ atoms.
DOI: 10.17188/1204833
title: Materials Data on Zn3Au by Materials Project

description: AuZn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded to twelve equivalent Zn atoms to form a mixture of distorted face and edge-sharing AuZn12 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.87 Å) Au–Zn bond lengths. In the second Au site, Au is bonded to twelve equivalent Zn atoms to form face-sharing AuZn12 cuboctahedra. All Au–Zn bond lengths are 2.73 Å. Zn is bonded in a 4-coordinate geometry to four Au atoms.
DOI: 10.17188/1204834
title: Materials Data on BaBe13 by Materials Project

description: BaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Ba–Be bond lengths are 3.15 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to two equivalent Ba and ten Be atoms to form a mixture of edge, corner, and face-sharing BeBa2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.41 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra.
DOI: 10.17188/1204835
title: Materials Data on BaCdBi2 by Materials Project

description: BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. All Bi–Cd bond lengths are 3.08 Å.
DOI: 10.17188/1204836
title: Materials Data on BaZnBi2 by Materials Project

description: BaZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. Zn is bonded to four Bi atoms to form a mixture of edge and corner-sharing ZnBi4 tetrahedra. All Zn–Bi bond lengths are 2.90 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å.
DOI: 10.17188/1204837
title: Materials Data on BaCu by Materials Project

description: BaCu crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BaCu sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ba–Cu bond lengths are 3.34 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.60 Å.
DOI: 10.17188/1204838
title: Materials Data on Ba8Ga7 by Materials Project

description: Ba8Ga7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.55 Å) and three longer (3.57 Å) Ba–Ga bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.59 Å) and three longer (3.64 Å) Ba–Ga bond lengths. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.42–3.70 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.43–3.69 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.
DOI: 10.17188/1204839
title: Materials Data on Sr(Mo3S4)2 by Materials Project

description: Sr(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.86 Å) and six longer (3.17 Å) Sr–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Mo+2.33+ atoms.