cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191432
title: Materials Data on Cu2SiS3 by Materials Project

description: Cu2SiS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.
DOI: 10.17188/1191433
title: Materials Data on Cu2SiSe3 by Materials Project

description: Cu2SiSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SeCu2Si2 tetrahedra.
DOI: 10.17188/1191434
title: Materials Data on La4Si2S3O7 by Materials Project

description: La4S3Si2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.95 Å) and two longer (3.00 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.55–2.67 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.91 Å) and one longer (2.93 Å) La–S bond lengths. There are one shorter (2.44 Å) and two longer (2.57 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SLa4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second S2- site, S2- is bonded to four equivalent La3+ and two equivalent O2- atoms to form distorted SLa4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.33 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent La3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1191435
title: Materials Data on Dy2Co3Si5 by Materials Project

description: Dy2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.15 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.36 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.66 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.75 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Dy3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Co2+, and two Si+2.40- atoms.
DOI: 10.17188/1191436
title: Materials Data on Nd by Materials Project

description: Nd is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Nd atoms to form a mixture of face, edge, and corner-sharing NdNd12 cuboctahedra. All Nd–Nd bond lengths are 3.69 Å.
DOI: 10.17188/1191437
title: Materials Data on Be12Cr by Materials Project

description: CrBe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Cr atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Cr bond lengths are 2.56 Å. In the second Be site, Be is bonded to ten Be and two equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Cr2 cuboctahedra. There are two shorter (2.06 Å) and four longer (2.19 Å) Be–Be bond lengths. Both Be–Cr bond lengths are 2.74 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Cr atom. The Be–Be bond length is 2.18 Å. The Be–Cr bond length is 2.50 Å. Cr is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1191438
title: Materials Data on Sr3Sc2Cu2S2O5 by Materials Project

description: Sr3Sc2O5(CuS)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuS sheets oriented in the (0, 0, 1) direction and two Sr3Sc2O5 sheets oriented in the (0, 0, 1) direction. In each CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.44 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Cu1+ atoms. In each Sr3Sc2O5 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent ScO5 square pyramids. There are four shorter (2.90 Å) and eight longer (3.06 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.55 Å. Sc3+ is bonded to five O2- atoms to form ScO5 square pyramids that share corners with five equivalent ScO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1191451
title: Materials Data on Li2LaTa2O7 by Materials Project

description: Li2LaTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.69 Å) and four longer (2.83 Å) La–O bond lengths. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.50+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ta+4.50+ atoms.
DOI: 10.17188/1191452
title: Materials Data on Li2Ca2Ta3O10 by Materials Project

description: Li2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.80 Å) Li–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–3.01 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms.
DOI: 10.17188/1191453
title: Materials Data on BaGd2ZnO5 by Materials Project

description: BaGd2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.35–2.41 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Gd2Zn octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom.
DOI: 10.17188/1191454
title: Materials Data on Rb2Mo9S11 by Materials Project

description: Rb2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.07–3.53 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ 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 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.22+ atoms.
DOI: 10.17188/1191455
title: Materials Data on Al4C3 by Materials Project

description: Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.
DOI: 10.17188/1191456
title: Materials Data on Re2SbO6 by Materials Project

description: SbRe2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Re+4.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Re–O bond distances ranging from 1.94–2.05 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.21 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.50+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Re+4.50+ atoms.
DOI: 10.17188/1191458
title: Materials Data on Ag2Te by Materials Project

description: Ag2Te is Zirconium Disilicide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four equivalent Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.15 Å. There are a spread of Ag–Te bond distances ranging from 2.90–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te2- atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.04 Å. Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.
DOI: 10.17188/1191459
title: Materials Data on Gd2ReO5 by Materials Project

description: Gd2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3Re tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Re4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OGd3Re tetrahedra.
DOI: 10.17188/1191460
title: Materials Data on NdCrS3 by Materials Project

description: NdCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.24 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Nd3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cr3+ atom.
DOI: 10.17188/1191461
title: Materials Data on SmCrS3 by Materials Project

description: SmCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.90–3.28 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent Sm3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SSm4Cr square pyramids.
DOI: 10.17188/1191462
title: Materials Data on SrAl2B2O7 by Materials Project

description: SrAl2B2O7 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with six equivalent AlO4 tetrahedra. All Sr–O bond lengths are 2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 pentagonal pyramids and a cornercorner with one AlO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1191463
title: Materials Data on Ni2Ge by Materials Project

description: Ni2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Ge atoms. There are two shorter (2.55 Å) and six longer (2.64 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.64 Å. In the second Ni site, Ni is bonded to six equivalent Ni and five equivalent Ge atoms to form a mixture of distorted face and corner-sharing NiNi6Ge5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.55 Å) Ni–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to eleven Ni atoms.
DOI: 10.17188/1191464
title: Materials Data on Li(NiGe)6 by Materials Project

description: Li(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Ge atoms to form distorted edge-sharing LiGe8 hexagonal bipyramids. There are two shorter (2.65 Å) and six longer (2.88 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a hexagonal bipyramidal geometry to eight Ge atoms. There are two shorter (2.66 Å) and six longer (2.85 Å) Li–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ni and six Ge atoms. Both Ni–Ni bond lengths are 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.43–2.63 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Ni and six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.60 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Li and six Ni atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to one Li and six Ni atoms.