cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751336
title: Materials Data on LaEuAu2 by Materials Project

description: EuLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.28 Å. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All La–Au bond lengths are 3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent La atoms.
DOI: 10.17188/1751337
title: Materials Data on TbTh3 by Materials Project

description: Th3Tb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Tb atoms to form ThTb4Th8 cuboctahedra that share corners with twelve equivalent ThTb4Th8 cuboctahedra, edges with eight equivalent TbTh12 cuboctahedra, edges with sixteen equivalent ThTb4Th8 cuboctahedra, faces with four equivalent TbTh12 cuboctahedra, and faces with fourteen equivalent ThTb4Th8 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Tb bond lengths are 3.57 Å. Tb is bonded to twelve equivalent Th atoms to form TbTh12 cuboctahedra that share corners with twelve equivalent TbTh12 cuboctahedra, edges with twenty-four equivalent ThTb4Th8 cuboctahedra, faces with six equivalent TbTh12 cuboctahedra, and faces with twelve equivalent ThTb4Th8 cuboctahedra.
DOI: 10.17188/1751338
title: Materials Data on Yb(Ga2Cu)4 by Materials Project

description: Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Ga atoms. All Yb–Cu bond lengths are 3.40 Å. There are four shorter (3.08 Å) and eight longer (3.24 Å) Yb–Ga bond lengths. Cu is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form a mixture of distorted face, edge, and corner-sharing CuYb2Ga8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.60 Å) and four longer (2.71 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.88 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1751339
title: Materials Data on K2Mo2C4O15 by Materials Project

description: K2Mo2C4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.07 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.
DOI: 10.17188/1751340
title: Materials Data on Nd2Ir7 by Materials Project

description: Nd2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.09–3.38 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. Both Ir–Ir bond lengths are 2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. In the seventh Ir site, Ir is bonded to five Nd and seven Ir atoms to form distorted IrNd5Ir7 cuboctahedra that share corners with seventeen IrNd6Ir6 cuboctahedra, edges with eight IrNd4Ir8 cuboctahedra, and faces with fourteen IrNd6Ir6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ir–Ir bond lengths.
DOI: 10.17188/1751341
title: Materials Data on Fe10OF19 by Materials Project

description: Fe10OF19 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.20 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–F bond distances ranging from 2.05–2.14 Å. In the third Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.04 Å) and four longer (2.13 Å) Fe–F bond lengths. In the fourth Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Fe–O bond length is 1.82 Å. There are one shorter (2.07 Å) and four longer (2.08 Å) Fe–F bond lengths. In the fifth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the sixth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.10+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms.
DOI: 10.17188/1751342
title: Materials Data on ZnAgPO4 by Materials Project

description: AgZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.54 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1751343
title: Materials Data on Mg5Ag by Materials Project

description: Mg5Ag crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to four equivalent Mg and two equivalent Ag atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Ag bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ag atoms to form distorted MgMg9Ag3 cuboctahedra that share corners with six equivalent AgMg12 cuboctahedra, corners with twelve equivalent MgMg9Ag3 cuboctahedra, edges with six equivalent MgMg9Ag3 cuboctahedra, faces with four equivalent MgMg9Ag3 cuboctahedra, and faces with four equivalent AgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å. All Mg–Ag bond lengths are 3.13 Å. Ag is bonded to twelve Mg atoms to form AgMg12 cuboctahedra that share corners with six equivalent AgMg12 cuboctahedra, corners with twelve equivalent MgMg9Ag3 cuboctahedra, edges with six equivalent AgMg12 cuboctahedra, and faces with eight equivalent MgMg9Ag3 cuboctahedra.
DOI: 10.17188/1751344
title: Materials Data on Ba4Sr(SnO3)5 by Materials Project

description: Ba4Sr(SnO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. All Ba–O bond lengths are 2.95 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are eight shorter (2.93 Å) and four longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1751345
title: Materials Data on HoTl(MoO4)2 by Materials Project

description: HoTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Mo6+ atom.
DOI: 10.17188/1751346
title: Materials Data on KMoO4 by Materials Project

description: KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.
DOI: 10.17188/1751347
title: Materials Data on K2ErAgCl6 by Materials Project

description: K2ErAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Er3+, and one Ag1+ atom.
DOI: 10.17188/1751348
title: Materials Data on H17RuN6Cl3O2 by Materials Project

description: RuN4H7O2Cl(NH3)2H2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrochloric acid molecules, four hydrogen molecules, and four RuN4H7O2Cl clusters. In each RuN4H7O2Cl cluster, Ru2+ is bonded in a trigonal bipyramidal geometry to two N2-, two O2-, and one Cl1- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–N bond length. There is one shorter (1.90 Å) and one longer (2.06 Å) Ru–O bond length. The Ru–Cl bond length is 2.38 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one N2- and one O2- atom. The N–O bond length is 1.26 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one N2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.
DOI: 10.17188/1751349
title: Materials Data on YZnCuP2 by Materials Project

description: YCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six P3- atoms to form YP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.79 Å) and three longer (2.91 Å) Y–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Y3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PY3Zn3Cu pentagonal bipyramids that share corners with three equivalent PY3ZnCu3 pentagonal bipyramids and edges with twelve PY3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Y3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PY3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1751350
title: Materials Data on YbAlAg2 by Materials Project

description: YbAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Yb–Ag bond lengths are 2.96 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Al atoms. All Ag–Al bond lengths are 2.96 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.