cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191360
title: Materials Data on TmNi2 by Materials Project

description: TmNi2 is Cubic Laves structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are two shorter (2.94 Å) and ten longer (2.95 Å) Tm–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are four shorter (2.51 Å) and one longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.
DOI: 10.17188/1191362
title: Materials Data on Zn(GaSe2)2 by Materials Project

description: ZnGa2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.
DOI: 10.17188/1191363
title: Materials Data on Zn(GaTe2)2 by Materials Project

description: ZnGa2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.
DOI: 10.17188/1191364
title: Materials Data on MgNiSb by Materials Project

description: MgNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.04 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.63 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1191365
title: Materials Data on Mg2SiNi3 by Materials Project

description: Mg2Ni3Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.76 Å) and three longer (3.03 Å) Mg–Mg bond lengths. There are three shorter (2.71 Å) and six longer (2.86 Å) Mg–Ni bond lengths. All Mg–Si bond lengths are 2.92 Å. Ni is bonded to six equivalent Mg, four equivalent Ni, and two equivalent Si atoms to form NiMg6Si2Ni4 cuboctahedra that share corners with four equivalent SiMg6Ni6 cuboctahedra, corners with fourteen equivalent NiMg6Si2Ni4 cuboctahedra, edges with six equivalent NiMg6Si2Ni4 cuboctahedra, faces with six equivalent SiMg6Ni6 cuboctahedra, and faces with twelve equivalent NiMg6Si2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Si bond lengths are 2.33 Å. Si is bonded to six equivalent Mg and six equivalent Ni atoms to form SiMg6Ni6 cuboctahedra that share corners with six equivalent SiMg6Ni6 cuboctahedra, corners with twelve equivalent NiMg6Si2Ni4 cuboctahedra, edges with six equivalent SiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiMg6Si2Ni4 cuboctahedra.
DOI: 10.17188/1191366
title: Materials Data on V3Rh by Materials Project

description: V3Rh crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Rh atoms. Both V–V bond lengths are 2.39 Å. All V–Rh bond lengths are 2.67 Å. Rh is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing RhV12 cuboctahedra.
DOI: 10.17188/1191367
title: Materials Data on MgPPt5 by Materials Project

description: MgPtPt4P crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one magnesium molecule; one platinum molecule; and one Pt4P sheet oriented in the (0, 0, 1) direction. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.45 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.
DOI: 10.17188/1191368
title: Materials Data on KLaS2 by Materials Project

description: KLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.29 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All La–S bond lengths are 2.91 Å. S2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191369
title: Materials Data on KPrS2 by Materials Project

description: KPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.26 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Pr–S bond lengths are 2.89 Å. S2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191370
title: Materials Data on KSmS2 by Materials Project

description: KSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.24 Å. Sm3+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Sm–S bond lengths are 2.83 Å. S2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191371
title: Materials Data on KGdS2 by Materials Project

description: KGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.21 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Gd–S bond lengths are 2.80 Å. S2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191372
title: Materials Data on KDyS2 by Materials Project

description: KDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.21 Å. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Dy–S bond lengths are 2.77 Å. S2- is bonded to three equivalent K1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SK3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191373
title: Materials Data on KHoS2 by Materials Project

description: KHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.21 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ho–S bond lengths are 2.76 Å. S2- is bonded to three equivalent K1+ and three equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SK3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191374
title: Materials Data on KYbS2 by Materials Project

description: KYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.24 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Yb–S bond lengths are 2.81 Å. S2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing SK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191375
title: Materials Data on LiYS2 by Materials Project

description: LiYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.74 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191376
title: Materials Data on LiDyS2 by Materials Project

description: LiDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.73 Å. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SLi3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191377
title: Materials Data on ErC2 by Materials Project

description: ErC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.42 Å) and eight longer (2.65 Å) Er–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Er and one C atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1191378
title: Materials Data on LiHoS2 by Materials Project

description: LiHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.73 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–S bond lengths are 2.72 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191379
title: Materials Data on LiErS2 by Materials Project

description: LiErS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.72 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–S bond lengths are 2.71 Å. S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191380
title: Materials Data on LiGdSe2 by Materials Project

description: LiGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.86 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Gd–Se bond lengths are 2.90 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191381
title: Materials Data on LiTbSe2 by Materials Project

description: LiTbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent TbSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.85 Å. Tb3+ is bonded to six equivalent Se2- atoms to form TbSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tb–Se bond lengths are 2.88 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeLi3Tb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191382
title: Materials Data on LiYSe2 by Materials Project

description: LiYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.85 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Y–Se bond lengths are 2.87 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191383
title: Materials Data on LiDySe2 by Materials Project

description: LiDySe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent DySe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.85 Å. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Dy–Se bond lengths are 2.87 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191384
title: Materials Data on LiHoSe2 by Materials Project

description: LiHoSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Se bond lengths are 2.84 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Se bond lengths are 2.86 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191385
title: Materials Data on LiErSe2 by Materials Project

description: LiErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Se bond lengths are 2.84 Å. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Se bond lengths are 2.85 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.