cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275337
title: Materials Data on Ce3SiPt5 by Materials Project

description: Ce3Pt5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.97–3.21 Å. The Ce–Si bond length is 3.20 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.92–3.41 Å. The Ce–Si bond length is 3.00 Å. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 11-coordinate geometry to six Ce+3.33+, four Pt+1.20-, and one Si4- atom. There are a spread of Pt–Pt bond distances ranging from 2.88–3.02 Å. The Pt–Si bond length is 2.51 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to six Ce+3.33+, four equivalent Pt+1.20-, and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to three Ce+3.33+ and six Pt+1.20- atoms.
DOI: 10.17188/1275338
title: Materials Data on Er5Rh3 by Materials Project

description: Er5Rh3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to five equivalent Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.86–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Er–Rh bond lengths are 2.95 Å. Rh is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1275339
title: Materials Data on Al3Pt2 by Materials Project

description: Al3Pt2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.83 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.75 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to five Pt and three equivalent Al atoms. All Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six equivalent Pt atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to six equivalent Pt and two equivalent Al atoms. Both Al–Al bond lengths are 2.52 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Pt and four Al atoms.
DOI: 10.17188/1275341
title: Materials Data on ErZn5 by Materials Project

description: ErZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.05 Å) and twelve longer (3.38 Å) Er–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnEr4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Zn atoms.
DOI: 10.17188/1275342
title: Materials Data on Pr(NiP)2 by Materials Project

description: PrNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.07 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.48 Å.
DOI: 10.17188/1275343
title: Materials Data on Tl7(Ag18Te11)2 by Materials Project

description: Tl7(Ag18Te11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te+1.95- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te+1.95- atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.90 Å) and two longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te+1.95- atoms. There are four shorter (3.62 Å) and four longer (3.76 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.95- atoms. All Tl–Te bond lengths are 3.58 Å. There are three inequivalent Te+1.95- sites. In the first Te+1.95- site, Te+1.95- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te+1.95- site, Te+1.95- is bonded in a 8-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the third Te+1.95- site, Te+1.95- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms.
DOI: 10.17188/1275379
title: Materials Data on HfCuP by Materials Project

description: HfCuP is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to three equivalent Cu and three equivalent P atoms. All Hf–Cu bond lengths are 2.83 Å. All Hf–P bond lengths are 2.50 Å. Cu is bonded in a 4-coordinate geometry to three equivalent Hf and one P atom. The Cu–P bond length is 2.25 Å. P is bonded in a rectangular see-saw-like geometry to three equivalent Hf and one Cu atom.
DOI: 10.17188/1275380
title: Materials Data on La3(BN2)2 by Materials Project

description: La3(B2N4) crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six equivalent N3- atoms to form distorted edge-sharing LaN6 pentagonal pyramids. There are two shorter (2.54 Å) and four longer (2.61 Å) La–N bond lengths. In the second La2+ site, La2+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.73 Å. B3+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five La2+ and one B3+ atom.
DOI: 10.17188/1275381
title: Materials Data on AgBi2Se3Cl by Materials Project

description: AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.83–2.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.07 Å. There are two shorter (3.03 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- and two equivalent Cl1- atoms to form a mixture of distorted edge and face-sharing BiSe5Cl2 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.00 Å. Both Bi–Cl bond lengths are 3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeAg2Bi3 square pyramids. Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms.
DOI: 10.17188/1275382
title: Materials Data on K3Bi by Materials Project

description: K3Bi is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four equivalent Bi atoms. There are one shorter (3.68 Å) and three longer (4.06 Å) K–Bi bond lengths. In the second K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.61 Å. Bi is bonded in a 5-coordinate geometry to eleven K atoms.
DOI: 10.17188/1275383
title: Materials Data on Ce3Sb3Au2 by Materials Project

description: Ce3Au2Sb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form a mixture of corner and edge-sharing CeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.22 Å) and three longer (3.27 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sb3- atoms. All Ce–Au bond lengths are 3.08 Å. All Ce–Sb bond lengths are 3.54 Å. Au is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ce3+ and three equivalent Au atoms. In the second Sb3- site, Sb3- is bonded to six equivalent Ce3+ atoms to form edge-sharing SbCe6 octahedra.
DOI: 10.17188/1275384
title: Materials Data on Tb2Ni17 by Materials Project

description: Tb2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.91–3.21 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Tb and nine Ni atoms to form distorted NiTb3Ni9 cuboctahedra that share corners with fifteen NiTb2Ni10 cuboctahedra, edges with eight NiTb3Ni9 cuboctahedra, and faces with ten NiTb3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Tb and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.70 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to one Tb and thirteen Ni atoms. There are one shorter (2.37 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to two equivalent Tb and ten Ni atoms to form a mixture of edge, face, and corner-sharing NiTb2Ni10 cuboctahedra.
DOI: 10.17188/1275385
title: Materials Data on K2CuCl3 by Materials Project

description: K2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with four equivalent KCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight KCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent KCl7 pentagonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with six KCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten KCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.16–3.27 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four KCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven KCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing ClK5Cu octahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.
DOI: 10.17188/1275386
title: Materials Data on SrCd11 by Materials Project

description: SrCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.73–3.92 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Sr and twelve Cd atoms. There are four shorter (3.20 Å) and eight longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Sr and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.46 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms.
DOI: 10.17188/1275387
title: Materials Data on Cd3N2 by Materials Project

description: Cd3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cd2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CdN4 trigonal pyramids. There are a spread of Cd–N bond distances ranging from 2.27–2.53 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing NCd6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the second N3- site, N3- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing NCd6 octahedra. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1275388
title: Materials Data on ZnBr2 by Materials Project

description: ZnBr2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnBr2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent Br1- atoms to form edge-sharing ZnBr6 octahedra. All Zn–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1275389
title: Materials Data on Sr8Mn2FeN8 by Materials Project

description: Sr8Mn2FeN8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.79 Å. Mn+2.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.73–1.78 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form distorted NSr5Mn octahedra that share corners with five NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 19–66°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one Mn+2.50+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form distorted NSr5Fe octahedra that share corners with six NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1275391
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275392
title: Materials Data on Ba6Ge25 by Materials Project

description: Ba6Ge25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to nineteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.75 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.40–3.99 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight Ge atoms. There are six shorter (3.48 Å) and two longer (3.99 Å) Ba–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Ba and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted trigonal bipyramidal geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Ba and four Ge atoms. The Ge–Ge bond length is 2.64 Å.
DOI: 10.17188/1275393
title: Materials Data on K2PrCl5 by Materials Project

description: K2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.42 Å. Pr3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4Pr trigonal bipyramids. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4Pr trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pr3+ atom.
DOI: 10.17188/1275395
title: Materials Data on ZrHg3(SeBr3)2 by Materials Project

description: ZrHg3(SeBr3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.64–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.28–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–Se bond lengths are 2.59 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Hg–Br bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.
DOI: 10.17188/1275396
title: Materials Data on Nd(NiP)2 by Materials Project

description: NdNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Nd–P bond lengths are 3.04 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.43 Å.
DOI: 10.17188/1275397
title: Materials Data on Yb3CoSn6 (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations