cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314096
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.14 Å. There are a spread of Li–Mg bond distances ranging from 3.11–3.14 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.14 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven equivalent LiLi2Mg10 cuboctahedra, edges with eleven equivalent MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths.
DOI: 10.17188/1314097
title: Materials Data on LiSiB6 by Materials Project

description: LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to nine B and two equivalent Si atoms. There are a spread of Li–B bond distances ranging from 2.31–2.63 Å. There are one shorter (2.37 Å) and one longer (2.54 Å) Li–Si bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Si bond length is 2.03 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li, five B, and one Si atom. All B–B bond lengths are 1.83 Å. The B–Si bond length is 2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. Both B–B bond lengths are 1.82 Å. The B–Si bond length is 2.06 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.80 Å) and one longer (1.94 Å) B–B bond length. Si is bonded in a 6-coordinate geometry to two equivalent Li and four B atoms.
DOI: 10.17188/1314098
title: Materials Data on Ho3ReB7 by Materials Project

description: Ho3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–2.74 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–3.36 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.35 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Ho3+, two equivalent Re6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Ho3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (2.00 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Re6+, and three B+2.14- atoms. The B–B bond length is 1.89 Å.
DOI: 10.17188/1314099
title: Materials Data on KBeO3 by Materials Project

description: KBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All K–O bond lengths are 2.67 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.89 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Be atoms.
DOI: 10.17188/1314100
title: Materials Data on SbPd3 by Materials Project

description: Pd3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd and four equivalent Sb atoms. All Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd and six equivalent Sb atoms. All Pd–Sb bond lengths are 3.22 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms.
DOI: 10.17188/1314101
title: Materials Data on NdAl2Cu9 by Materials Project

description: NdCu9Al2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 3.17–3.31 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to two equivalent Nd, eight equivalent Cu, and four equivalent Al atoms. All Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Nd, eight Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.83 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Cu–Al bond lengths. Al is bonded in a distorted q6 geometry to ten Cu atoms.
DOI: 10.17188/1314102
title: Materials Data on Lu2RuAu by Materials Project

description: Lu2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Lu–Ru bond lengths are 2.97 Å. All Lu–Au bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314103
title: Materials Data on LiLa3 by Materials Project

description: LiLa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent La atoms to form LiLa12 cuboctahedra that share corners with six equivalent LiLa12 cuboctahedra, corners with twelve equivalent LaLi4La8 cuboctahedra, edges with eighteen equivalent LaLi4La8 cuboctahedra, faces with eight equivalent LiLa12 cuboctahedra, and faces with twelve equivalent LaLi4La8 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.69 Å) Li–La bond lengths. La is bonded to four equivalent Li and eight equivalent La atoms to form distorted LaLi4La8 cuboctahedra that share corners with four equivalent LiLa12 cuboctahedra, corners with fourteen equivalent LaLi4La8 cuboctahedra, edges with six equivalent LiLa12 cuboctahedra, edges with twelve equivalent LaLi4La8 cuboctahedra, faces with four equivalent LiLa12 cuboctahedra, and faces with sixteen equivalent LaLi4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.50–3.87 Å.
DOI: 10.17188/1314104
title: Materials Data on LuScZn2 by Materials Project

description: LuScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Lu–Zn bond lengths are 2.97 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 2.97 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.
DOI: 10.17188/1314105
title: Materials Data on LuScRh2 by Materials Project

description: LuScRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.86 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.86 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.
DOI: 10.17188/1314106
title: Materials Data on LuScRu2 by Materials Project

description: LuScRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.84 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.84 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.
DOI: 10.17188/1314107
title: Materials Data on Hf2IrRu by Materials Project

description: Hf2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Hf–Ru bond lengths are 2.82 Å. All Hf–Ir bond lengths are 2.82 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1314109
title: Materials Data on Lu2AgPt by Materials Project

description: Lu2PtAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms. All Lu–Pt bond lengths are 3.02 Å. All Lu–Ag bond lengths are 3.02 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314110
title: Materials Data on Hf2ReTc by Materials Project

description: Hf2ReTc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Tc atoms. All Hf–Re bond lengths are 2.83 Å. All Hf–Tc bond lengths are 2.83 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1314111
title: Materials Data on K3V by Materials Project

description: VK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent V atoms to form a mixture of distorted corner, edge, and face-sharing KK4V4 tetrahedra. All K–K bond lengths are 3.99 Å. All K–V bond lengths are 3.99 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. V is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314112
title: Materials Data on K3W by Materials Project

description: K3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing KK4W4 tetrahedra. All K–K bond lengths are 3.91 Å. All K–W bond lengths are 3.91 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. W is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314113
title: Materials Data on KBaO3 by Materials Project

description: KBaO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one kalium molecule and one BaO3 framework. In the BaO3 framework, Ba is bonded to six O atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Ba–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ba atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ba atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1314114
title: Materials Data on Hg3C by Materials Project

description: (Hg)3C is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Hg framework. In the Hg framework, Hg+1.33+ is bonded in a 8-coordinate geometry to eight equivalent Hg+1.33+ atoms. All Hg–Hg bond lengths are 3.03 Å.
DOI: 10.17188/1314115
title: Materials Data on Nd2BiO2 by Materials Project

description: Nd2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Nd–Bi bond lengths are 3.68 Å. All Nd–O bond lengths are 2.33 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. O is bonded to four equivalent Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1314116
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiMg2 sheet oriented in the (0, 0, 1) direction. Li is bonded in a 9-coordinate geometry to two equivalent Li and seven Mg atoms. Both Li–Li bond lengths are 2.82 Å. There are a spread of Li–Mg bond distances ranging from 2.95–3.28 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Li atoms. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three equivalent Li atoms.
DOI: 10.17188/1314117
title: Materials Data on Lu2TcAu by Materials Project

description: Lu2TcAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Au atoms. All Lu–Tc bond lengths are 2.97 Å. All Lu–Au bond lengths are 2.97 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314118
title: Materials Data on LuO3 by Materials Project

description: LuO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent O atoms to form a mixture of distorted face and corner-sharing LuO12 cuboctahedra. There are six shorter (2.28 Å) and six longer (2.60 Å) Lu–O bond lengths. O is bonded in a distorted see-saw-like geometry to four equivalent Lu atoms.
DOI: 10.17188/1314119
title: Materials Data on Hg3C by Materials Project

description: (Hg)3C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a 8-coordinate geometry to eight Hg+1.33+ atoms. There are four shorter (3.03 Å) and four longer (3.04 Å) Hg–Hg bond lengths. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a 8-coordinate geometry to eight equivalent Hg+1.33+ atoms.
DOI: 10.17188/1314120
title: Materials Data on Ho3In by Materials Project

description: Ho3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent In atoms to form distorted HoHo8In4 cuboctahedra that share corners with four equivalent InHo12 cuboctahedra, corners with fourteen equivalent HoHo8In4 cuboctahedra, edges with six equivalent InHo12 cuboctahedra, edges with twelve equivalent HoHo8In4 cuboctahedra, faces with four equivalent InHo12 cuboctahedra, and faces with sixteen equivalent HoHo8In4 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.35–3.54 Å. There are two shorter (3.36 Å) and two longer (3.44 Å) Ho–In bond lengths. In is bonded to twelve equivalent Ho atoms to form InHo12 cuboctahedra that share corners with six equivalent InHo12 cuboctahedra, corners with twelve equivalent HoHo8In4 cuboctahedra, edges with eighteen equivalent HoHo8In4 cuboctahedra, faces with eight equivalent InHo12 cuboctahedra, and faces with twelve equivalent HoHo8In4 cuboctahedra.
DOI: 10.17188/1314121
title: Materials Data on In3As by Materials Project

description: In3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All In–As bond lengths are 3.30 Å. As3- is bonded to twelve equivalent In1+ atoms to form a mixture of face and corner-sharing AsIn12 cuboctahedra.
DOI: 10.17188/1314122
title: Materials Data on KReO3 by Materials Project

description: KReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All K–O bond lengths are 2.79 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Re5+ atoms.
DOI: 10.17188/1314123
title: Materials Data on Nd(BRh)4 by Materials Project

description: NdRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Nd–Rh bond lengths. There are eight shorter (3.06 Å) and four longer (3.18 Å) Nd–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Nd and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1314124
title: Materials Data on LuVO3 by Materials Project

description: LuVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Lu–O bond lengths are 2.72 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent V3+ atoms.
DOI: 10.17188/1314125
title: Materials Data on LiLu3 by Materials Project

description: LiLu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Lu atoms to form LiLu12 cuboctahedra that share corners with six equivalent LiLu12 cuboctahedra, corners with twelve equivalent LuLi4Lu8 cuboctahedra, edges with eighteen equivalent LuLi4Lu8 cuboctahedra, faces with eight equivalent LiLu12 cuboctahedra, and faces with twelve equivalent LuLi4Lu8 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Li–Lu bond lengths. Lu is bonded to four equivalent Li and eight equivalent Lu atoms to form distorted LuLi4Lu8 cuboctahedra that share corners with four equivalent LiLu12 cuboctahedra, corners with fourteen equivalent LuLi4Lu8 cuboctahedra, edges with six equivalent LiLu12 cuboctahedra, edges with twelve equivalent LuLi4Lu8 cuboctahedra, faces with four equivalent LiLu12 cuboctahedra, and faces with sixteen equivalent LuLi4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.36–3.44 Å.
DOI: 10.17188/1314126
title: Materials Data on In3Au by Materials Project

description: AuIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve In atoms to form AuIn12 cuboctahedra that share corners with four equivalent AuIn12 cuboctahedra, edges with eight equivalent AuIn12 cuboctahedra, edges with sixteen equivalent InIn8Au4 cuboctahedra, faces with four equivalent AuIn12 cuboctahedra, and faces with eight equivalent InIn8Au4 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Au and eight In atoms to form distorted InIn8Au4 cuboctahedra that share corners with twelve equivalent InIn8Au4 cuboctahedra, edges with eight equivalent AuIn12 cuboctahedra, edges with eight equivalent InIn8Au4 cuboctahedra, faces with four equivalent AuIn12 cuboctahedra, and faces with ten equivalent InIn8Au4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.30 Å) In–In bond lengths. In the second In site, In is bonded in a square co-planar geometry to four equivalent Au and eight equivalent In atoms.
DOI: 10.17188/1314127
title: Materials Data on KRb3 by Materials Project

description: Rb3K crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight Rb atoms. There are four shorter (4.86 Å) and four longer (5.04 Å) Rb–Rb bond lengths. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent K atoms to form a mixture of corner, edge, and face-sharing RbK4Rb8 cuboctahedra. All Rb–K bond lengths are 4.86 Å. K is bonded in a square co-planar geometry to four equivalent Rb atoms.