cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314193
title: Materials Data on Ba4Sm4Zn3PtO15 by Materials Project

description: Ba4Sm4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent SmO6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent SmO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are three shorter (1.95 Å) and one longer (2.07 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two equivalent Sm3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Sm2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O2- site, O2- is bonded to three Ba2+, two equivalent Sm3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Sm2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Sm3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Zn2+ atom.
DOI: 10.17188/1314194
title: Materials Data on LiHo3 by Materials Project

description: LiHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ho atoms to form LiHo12 cuboctahedra that share corners with twelve equivalent LiHo12 cuboctahedra, edges with twenty-four equivalent HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and faces with twelve equivalent HoLi4Ho8 cuboctahedra. All Li–Ho bond lengths are 3.44 Å. Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen equivalent HoLi4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.44 Å.
DOI: 10.17188/1314195
title: Materials Data on Lu2InHg by Materials Project

description: Lu2HgIn 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 Hg and four equivalent In atoms. All Lu–Hg bond lengths are 3.19 Å. All Lu–In bond lengths are 3.19 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314196
title: Materials Data on GeAs3 by Materials Project

description: GeAs(As)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 0, 1) direction and two GeAs sheets oriented in the (0, 0, 1) direction. In each As sheet, As+1.33- is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All As–As bond lengths are 2.70 Å. In each GeAs sheet, Ge4+ is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All Ge–As bond lengths are 2.70 Å. As+1.33- is bonded in a square co-planar geometry to four equivalent Ge4+ atoms.
DOI: 10.17188/1314197
title: Materials Data on GeBO3 by Materials Project

description: BGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent GeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.70 Å. Ge3+ is bonded to twelve equivalent O2- atoms to form GeO12 cuboctahedra that share corners with twelve equivalent GeO12 cuboctahedra, faces with six equivalent GeO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ge–O bond lengths are 2.41 Å. O2- is bonded in a distorted linear geometry to two equivalent B3+ and four equivalent Ge3+ atoms.
DOI: 10.17188/1314198
title: Materials Data on MgAs by Materials Project

description: MgAs is Modderite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. All Mg–As bond lengths are 2.80 Å. As2- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.
DOI: 10.17188/1314199
title: Materials Data on LiHo3 by Materials Project

description: LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ho atoms to form LiHo12 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with eight equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.48 Å) Li–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Li and eight Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.48 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent HoLi4Ho8 cuboctahedra, corners with eight equivalent LiHo12 cuboctahedra, edges with twenty-four HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and faces with twelve HoLi4Ho8 cuboctahedra.
DOI: 10.17188/1314200
title: Materials Data on LuTe2 by Materials Project

description: LuTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Lu–Te bond distances ranging from 3.11–3.25 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeLu5 trigonal bipyramids.
DOI: 10.17188/1314201
title: Materials Data on Lu2Mo2C3 by Materials Project

description: Lu2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to five C4- atoms to form distorted LuC5 square pyramids that share corners with two equivalent LuC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent LuC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.35–2.52 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent LuC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent LuC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are one shorter (2.04 Å) and three longer (2.12 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Lu3+ and three equivalent Mo3+ atoms to form CLu3Mo3 octahedra that share corners with six equivalent CLu4Mo2 octahedra, edges with six equivalent CLu3Mo3 octahedra, and a faceface with one CLu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. In the second C4- site, C4- is bonded to four equivalent Lu3+ and two equivalent Mo3+ atoms to form CLu4Mo2 octahedra that share corners with twelve equivalent CLu3Mo3 octahedra, edges with two equivalent CLu4Mo2 octahedra, and faces with two equivalent CLu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°.
DOI: 10.17188/1314202
title: Materials Data on PmBiRh2 by Materials Project

description: PmRh2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Bi atoms. All Pm–Rh bond lengths are 2.98 Å. All Pm–Bi bond lengths are 3.44 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Bi atoms. All Rh–Bi bond lengths are 2.98 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Rh atoms.
DOI: 10.17188/1314203
title: Materials Data on Lu2MgCd by Materials Project

description: MgLu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Mg–Lu bond lengths are 3.20 Å. Lu is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Lu–Cd bond lengths are 3.20 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314204
title: Materials Data on PmBi3 by Materials Project

description: PmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Bi atoms to form a mixture of edge, face, and corner-sharing PmBi12 cuboctahedra. There are four shorter (3.34 Å) and eight longer (3.65 Å) Pm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Pm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.34 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pm atoms.
DOI: 10.17188/1314205
title: Materials Data on Hf6Al16Os7 by Materials Project

description: Hf6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Hf–Os bond lengths are 3.13 Å. There are four shorter (2.89 Å) and four longer (3.00 Å) Hf–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing OsHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.71 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf and four Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Os atoms.
DOI: 10.17188/1314206
title: Materials Data on Lu2MgHg by Materials Project

description: MgLu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Mg–Lu bond lengths are 3.18 Å. Lu is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Hg atoms. All Lu–Hg bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314207
title: Materials Data on Nd2Cd2O5 by Materials Project

description: Nd2Cd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.61 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent CdO5 square pyramids. There are four shorter (3.02 Å) and eight longer (3.07 Å) Nd–O bond lengths. Cd2+ is bonded to five O2- atoms to form CdO5 square pyramids that share corners with five equivalent CdO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are four shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Nd3+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1314208
title: Materials Data on Hg3F by Materials Project

description: (Hg)6F2 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule and three mercury molecules.
DOI: 10.17188/1314209
title: Materials Data on Hg3F by Materials Project

description: (Hg)6F2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1314210
title: Materials Data on PbN by Materials Project

description: PbN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pb2+ is bonded to four equivalent N2- atoms to form corner-sharing PbN4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.40 Å) Pb–N bond lengths. N2- is bonded to four equivalent Pb2+ atoms to form corner-sharing NPb4 tetrahedra.
DOI: 10.17188/1314211
title: Materials Data on H3Pb by Materials Project

description: (PbH2)2H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one PbH2 framework. In the PbH2 framework, Pb is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Pb–H bond lengths are 2.37 Å. H is bonded to four equivalent Pb atoms to form a mixture of corner and edge-sharing HPb4 tetrahedra.
DOI: 10.17188/1314212
title: Materials Data on Ho2CuTc by Materials Project

description: Ho2TcCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cu atoms. All Ho–Tc bond lengths are 2.97 Å. All Ho–Cu bond lengths are 2.97 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1314213
title: Materials Data on Pa3Tl by Materials Project

description: Pa3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to eight Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with twelve equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces with fourteen PaPa8Tl4 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.30 Å) Pa–Pa bond lengths. All Pa–Tl bond lengths are 3.30 Å. In the second Pa site, Pa is bonded to eight equivalent Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with four equivalent PaPa8Tl4 cuboctahedra, corners with eight equivalent TlPa12 cuboctahedra, edges with twenty-four PaPa8Tl4 cuboctahedra, faces with six equivalent TlPa12 cuboctahedra, and faces with twelve PaPa8Tl4 cuboctahedra. All Pa–Tl bond lengths are 3.29 Å. Tl is bonded to twelve Pa atoms to form TlPa12 cuboctahedra that share corners with four equivalent TlPa12 cuboctahedra, corners with eight equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen equivalent PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces with fourteen PaPa8Tl4 cuboctahedra.
DOI: 10.17188/1314214
title: Materials Data on Li8SeN2 by Materials Project

description: Li8N2Se crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two equivalent N3- and one Se2- atom. Both Li–N bond lengths are 2.13 Å. The Li–Se bond length is 2.63 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Se2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) Li–N bond lengths. There are one shorter (2.76 Å) and one longer (2.86 Å) Li–Se bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. N3- is bonded in a 9-coordinate geometry to nine Li1+ atoms. Se2- is bonded in a 12-coordinate geometry to nine Li1+ atoms.
DOI: 10.17188/1314215
title: Materials Data on PmHo by Materials Project

description: HoPm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Pm atoms to form HoPm6Ho6 cuboctahedra that share corners with eighteen equivalent HoPm6Ho6 cuboctahedra, edges with six equivalent HoPm6Ho6 cuboctahedra, edges with twelve equivalent PmPm6Ho6 cuboctahedra, faces with eight equivalent HoPm6Ho6 cuboctahedra, and faces with twelve equivalent PmPm6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.64 Å. All Ho–Pm bond lengths are 3.57 Å. Pm is bonded to six equivalent Ho and six equivalent Pm atoms to form PmPm6Ho6 cuboctahedra that share corners with eighteen equivalent PmPm6Ho6 cuboctahedra, edges with six equivalent PmPm6Ho6 cuboctahedra, edges with twelve equivalent HoPm6Ho6 cuboctahedra, faces with eight equivalent PmPm6Ho6 cuboctahedra, and faces with twelve equivalent HoPm6Ho6 cuboctahedra. All Pm–Pm bond lengths are 3.64 Å.
DOI: 10.17188/1314216
title: Materials Data on NdBe13 by Materials Project

description: Be13Nd crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Nd atoms to form a mixture of distorted edge, face, and corner-sharing BeNd2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.32 Å. Both Be–Nd bond lengths are 3.04 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. Nd is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1314217
title: Materials Data on Pa3Ta by Materials Project

description: Pa3Ta is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Ta atoms to form PaPa8Ta4 cuboctahedra that share corners with four equivalent TaPa12 cuboctahedra, corners with fourteen equivalent PaPa8Ta4 cuboctahedra, edges with six equivalent TaPa12 cuboctahedra, edges with twelve equivalent PaPa8Ta4 cuboctahedra, faces with four equivalent TaPa12 cuboctahedra, and faces with sixteen equivalent PaPa8Ta4 cuboctahedra. There are a spread of Pa–Pa bond distances ranging from 3.01–3.36 Å. There are two shorter (3.13 Å) and two longer (3.28 Å) Pa–Ta bond lengths. Ta is bonded to twelve equivalent Pa atoms to form TaPa12 cuboctahedra that share corners with six equivalent TaPa12 cuboctahedra, corners with twelve equivalent PaPa8Ta4 cuboctahedra, edges with eighteen equivalent PaPa8Ta4 cuboctahedra, faces with eight equivalent TaPa12 cuboctahedra, and faces with twelve equivalent PaPa8Ta4 cuboctahedra.
DOI: 10.17188/1314218
title: Materials Data on LiHoO3 by Materials Project

description: LiHoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.83 Å. Ho is bonded to twelve equivalent O atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ho–O bond lengths are 2.59 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ho atoms.
DOI: 10.17188/1314219
title: Materials Data on LiHg3 by Materials Project

description: LiHg3 is alpha bismuth trifluoride 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 Hg atoms. All Li–Hg bond lengths are 3.10 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Li and four equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing HgLi4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.10 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1314285
title: Materials Data on LiHoSn2 by Materials Project

description: LiHoSn2 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 Sn atoms. All Li–Sn bond lengths are 3.17 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Ho–Sn bond lengths are 3.17 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ho atoms.