cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315052
title: Materials Data on Pr(Al2Fe)4 by Materials Project

description: PrFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Pr–Fe bond lengths are 3.35 Å. There are four shorter (3.02 Å) and eight longer (3.20 Å) Pr–Al bond lengths. Fe is bonded to two equivalent Pr, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.54 Å) and four longer (2.66 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.76 Å.
DOI: 10.17188/1315053
title: Materials Data on K3TlAu5 by Materials Project

description: K3Au5Tl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten Au and one Tl atom. There are a spread of K–Au bond distances ranging from 3.41–3.82 Å. The K–Tl bond length is 3.78 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.61 Å) and four longer (3.65 Å) K–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six Au atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to four equivalent K and six Au atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six K, three Au, and one Tl atom. The Au–Tl bond length is 2.79 Å. Tl is bonded in a distorted water-like geometry to two equivalent K and two equivalent Au atoms.
DOI: 10.17188/1315054
title: Materials Data on NaCdHg2 by Materials Project

description: NaHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg and six equivalent Cd atoms. All Na–Hg bond lengths are 3.18 Å. All Na–Cd bond lengths are 3.67 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.18 Å. Cd is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Hg atoms.
DOI: 10.17188/1315055
title: Materials Data on K3Sm by Materials Project

description: K3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sm atoms to form distorted KK8Sm4 cuboctahedra that share corners with four equivalent SmK12 cuboctahedra, corners with fourteen equivalent KK8Sm4 cuboctahedra, edges with six equivalent SmK12 cuboctahedra, edges with twelve equivalent KK8Sm4 cuboctahedra, faces with four equivalent SmK12 cuboctahedra, and faces with sixteen equivalent KK8Sm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.20–4.45 Å. There are two shorter (4.32 Å) and two longer (4.33 Å) K–Sm bond lengths. Sm is bonded to twelve equivalent K atoms to form SmK12 cuboctahedra that share corners with six equivalent SmK12 cuboctahedra, corners with twelve equivalent KK8Sm4 cuboctahedra, edges with eighteen equivalent KK8Sm4 cuboctahedra, faces with eight equivalent SmK12 cuboctahedra, and faces with twelve equivalent KK8Sm4 cuboctahedra.
DOI: 10.17188/1315056
title: Materials Data on K3Sr by Materials Project

description: K3Sr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sr atoms to form KK8Sr4 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with fourteen equivalent KK8Sr4 cuboctahedra, edges with six equivalent SrK12 cuboctahedra, edges with twelve equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with sixteen equivalent KK8Sr4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.57–4.64 Å. There are two shorter (4.59 Å) and two longer (4.60 Å) K–Sr bond lengths. Sr is bonded to twelve equivalent K atoms to form SrK12 cuboctahedra that share corners with six equivalent SrK12 cuboctahedra, corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eighteen equivalent KK8Sr4 cuboctahedra, faces with eight equivalent SrK12 cuboctahedra, and faces with twelve equivalent KK8Sr4 cuboctahedra.
DOI: 10.17188/1315057
title: Materials Data on KAgO3 by Materials Project

description: KAgO3 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 AgO6 octahedra. All K–O bond lengths are 2.96 Å. Ag is bonded to six equivalent O atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.10 Å. O is bonded to four equivalent K and two equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing OK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1315058
title: Materials Data on NaCaTl2 by Materials Project

description: NaCaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.34 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms.
DOI: 10.17188/1315059
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to eight Mg atoms. There are a spread of Li–Mg bond distances ranging from 2.92–2.98 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to two equivalent Li and six Mg atoms. Both Li–Li bond lengths are 2.90 Å. There are four shorter (2.98 Å) and two longer (3.01 Å) Li–Mg bond lengths. In the third Li site, Li is bonded in a distorted body-centered cubic geometry to two equivalent Li and six Mg atoms. There are four shorter (2.99 Å) and two longer (3.03 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Li atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Li atoms. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight Li atoms.
DOI: 10.17188/1315060
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to two equivalent Li and six Mg atoms. Both Li–Li bond lengths are 2.92 Å. There are four shorter (2.96 Å) and two longer (3.01 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 8-coordinate geometry to four Li and four Mg atoms. Both Li–Li bond lengths are 2.87 Å. There are two shorter (2.99 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the third Li site, Li is bonded in a distorted body-centered cubic geometry to two equivalent Li and six Mg atoms. There are four shorter (2.94 Å) and two longer (2.99 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Li atoms. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Li atoms. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Li atoms.
DOI: 10.17188/1315061
title: Materials Data on H(C3N2)4 by Materials Project

description: (C3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one C3N2 cluster. In the C3N2 cluster, C+1.92+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C+1.92+ atoms.
DOI: 10.17188/1315062
title: Materials Data on NdS3 by Materials Project

description: NdS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd2+ is bonded to twelve equivalent S+0.67- atoms to form a mixture of distorted corner and face-sharing NdS12 cuboctahedra. There are six shorter (2.88 Å) and six longer (3.24 Å) Nd–S bond lengths. S+0.67- is bonded in a 2-coordinate geometry to four equivalent Nd2+ atoms.
DOI: 10.17188/1315063
title: Materials Data on Nd2IrRu by Materials Project

description: Nd2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Nd–Ru bond lengths are 3.06 Å. All Nd–Ir bond lengths are 3.06 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1315064
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with twelve equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen equivalent LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.05 Å. All Li–Mg bond lengths are 3.05 Å. Mg is bonded to twelve equivalent Li atoms to form MgLi12 cuboctahedra that share corners with twelve equivalent MgLi12 cuboctahedra, edges with twenty-four equivalent LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi12 cuboctahedra, and faces with twelve equivalent LiLi8Mg4 cuboctahedra.
DOI: 10.17188/1315065
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Li bond lengths are 2.97 Å. All Li–Mg bond lengths are 2.97 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Mg is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1315066
title: Materials Data on KTi5Se8 by Materials Project

description: KTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.62 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.58 Å) and two longer (2.61 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.51–2.72 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–Se bond distances ranging from 2.52–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 trigonal bipyramids.
DOI: 10.17188/1315067
title: Materials Data on EuPtO3 by Materials Project

description: EuPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Eu–O bond lengths are 2.88 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Eu2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OEu4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1315068
title: Materials Data on LiTmRh2 by Materials Project

description: LiTmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.76 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.76 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tm atoms.
DOI: 10.17188/1315069
title: Materials Data on LiTm2Au by Materials Project

description: LiTm2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Li–Tm bond lengths are 3.08 Å. Tm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Tm–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1315070
title: Materials Data on NaCa2In by Materials Project

description: NaCa2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Na–Ca bond lengths are 3.44 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent In atoms. All Ca–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1315071
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to four Li and four Mg atoms. There are two shorter (2.84 Å) and two longer (2.95 Å) Li–Li bond lengths. There are two shorter (2.99 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four Li and four Mg atoms. Both Li–Li bond lengths are 2.84 Å. All Li–Mg bond lengths are 2.94 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to four Li and five Mg atoms. There are a spread of Li–Mg bond distances ranging from 2.97–3.25 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Li atoms. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Li atoms. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Li atoms.
DOI: 10.17188/1315072
title: Materials Data on Li3Nb by Materials Project

description: Li3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Nb atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with twelve equivalent LiLi8Nb4 cuboctahedra, edges with eight equivalent LiLi8Nb4 cuboctahedra, edges with eight equivalent NbLi12 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with ten equivalent LiLi8Nb4 cuboctahedra. There are four shorter (2.75 Å) and four longer (3.03 Å) Li–Li bond lengths. All Li–Nb bond lengths are 3.03 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Nb atoms. All Li–Nb bond lengths are 2.75 Å. Nb is bonded to twelve Li atoms to form NbLi12 cuboctahedra that share corners with four equivalent NbLi12 cuboctahedra, edges with eight equivalent NbLi12 cuboctahedra, edges with sixteen equivalent LiLi8Nb4 cuboctahedra, faces with four equivalent NbLi12 cuboctahedra, and faces with eight equivalent LiLi8Nb4 cuboctahedra.
DOI: 10.17188/1315073
title: Materials Data on Li3Nd by Materials Project

description: Li3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nd atoms. All Li–Li bond lengths are 3.18 Å. All Li–Nd bond lengths are 3.18 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Nd atoms. All Li–Nd bond lengths are 3.67 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1315074
title: Materials Data on Hf2OsPd by Materials Project

description: Hf2OsPd 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 Os and four equivalent Pd atoms. All Hf–Os bond lengths are 2.85 Å. All Hf–Pd bond lengths are 2.85 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1315075
title: Materials Data on Si12HN8 by Materials Project

description: (Si3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one Si3N2 cluster. In the Si3N2 cluster, there are three inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. In the second Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.77 Å. In the third Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. There are two inequivalent N+2.88- sites. In the first N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms. In the second N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms.
DOI: 10.17188/1315076
title: Materials Data on KTi2F7 by Materials Project

description: KTi2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.79 Å) and two longer (3.16 Å) K–F bond lengths. Ti3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing TiF7 pentagonal bipyramids. There are a spread of Ti–F bond distances ranging from 2.00–2.09 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1315077
title: Materials Data on LiCa3 by Materials Project

description: Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to twelve Ca atoms. There are four shorter (3.68 Å) and eight longer (3.81 Å) Li–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Li and eight Ca atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Ca8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form a mixture of edge, face, and corner-sharing CaLi4Ca8 cuboctahedra.
DOI: 10.17188/1315078
title: Materials Data on Hf3Ge2 by Materials Project

description: Hf3Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a square co-planar geometry to four equivalent Ge atoms. All Hf–Ge bond lengths are 2.81 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.74 Å) and four longer (2.86 Å) Hf–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to eight Hf and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1315079
title: Materials Data on Nd(NiBi)2 by Materials Project

description: Nd(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.34 Å) and four longer (3.62 Å) Nd–Ni bond lengths. There are a spread of Nd–Bi bond distances ranging from 3.49–3.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Bi atoms. There are one shorter (2.57 Å) and four longer (2.66 Å) Ni–Bi bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Nd and five Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.
DOI: 10.17188/1315080
title: Materials Data on LiBr by Materials Project

description: LiBr is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Br1- atoms to form corner-sharing LiBr4 tetrahedra. All Li–Br bond lengths are 2.56 Å. Br1- is bonded to four equivalent Li1+ atoms to form corner-sharing BrLi4 tetrahedra.