cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189455
title: Materials Data on PrZnPO by Materials Project

description: PrZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Pr–P bond lengths are 3.12 Å. All Pr–O bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing ZnP4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Pr3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1189456
title: Materials Data on CeZnPO by Materials Project

description: CeZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.08 Å. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ce3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1189457
title: Materials Data on Mg2Pt by Materials Project

description: Mg2Pt crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four equivalent Pt atoms. All Mg–Pt bond lengths are 2.73 Å. Pt is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.
DOI: 10.17188/1189458
title: Materials Data on CdSb by Materials Project

description: CdSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.86–3.16 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one Sb2- atom. The Sb–Sb bond length is 2.86 Å.
DOI: 10.17188/1189459
title: Materials Data on Ag2Te2O7 by Materials Project

description: Ag2Te2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent AgO8 hexagonal bipyramids, corners with two equivalent TeO6 octahedra, edges with four equivalent AgO8 hexagonal bipyramids, and edges with six TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–O bond distances ranging from 2.33–2.87 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with six AgO8 hexagonal bipyramids and edges with six TeO6 octahedra. There are four shorter (2.53 Å) and four longer (2.84 Å) Ag–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with four equivalent TeO6 octahedra, and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.91 Å) and four longer (2.03 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom.
DOI: 10.17188/1189460
title: Materials Data on GdCuGe by Materials Project

description: GdCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing GdCu6Ge6 cuboctahedra. There are three shorter (3.02 Å) and three longer (3.18 Å) Gd–Cu bond lengths. There are three shorter (3.02 Å) and three longer (3.18 Å) Gd–Ge bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Cu atoms.
DOI: 10.17188/1189461
title: Materials Data on YMg2Cu9 by Materials Project

description: Mg2YCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are nine shorter (2.90 Å) and three longer (2.94 Å) Mg–Cu bond lengths. Y is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Y–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Y, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuY2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuY2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuY2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189462
title: Materials Data on PrMg2Cu9 by Materials Project

description: Mg2PrCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.87–2.97 Å. Pr is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.92 Å) and twelve longer (3.27 Å) Pr–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are six shorter (2.53 Å) and three longer (2.92 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Pr, and seven Cu atoms to form a mixture of face, edge, and corner-sharing CuPr2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuPr2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuPr2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189463
title: Materials Data on NdMg2Cu9 by Materials Project

description: Mg2NdCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.88–2.96 Å. Nd is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.92 Å) and twelve longer (3.26 Å) Nd–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are six shorter (2.52 Å) and three longer (2.92 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Nd, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuNd2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuNd2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuNd2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189464
title: Materials Data on SmMg2Cu9 by Materials Project

description: SmCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.95 Å. Sm is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.90 Å) and twelve longer (3.25 Å) Sm–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. There are six shorter (2.51 Å) and three longer (2.90 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Sm, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuSm2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.54 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuSm2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuSm2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189465
title: Materials Data on EuMg2Cu9 by Materials Project

description: EuCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.87–2.97 Å. Eu is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.93 Å) and twelve longer (3.27 Å) Eu–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Eu and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Eu, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuEu2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Eu and six equivalent Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuEu2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuEu2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189466
title: Materials Data on DyMg2Cu9 by Materials Project

description: Mg2DyCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.84–2.95 Å. Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.23 Å) Dy–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Mg, two equivalent Dy, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuDy2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Cu atoms. In the third Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuDy2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuDy2Mg3Cu7 cuboctahedra. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Cu atoms.
DOI: 10.17188/1189467
title: Materials Data on HoMg2Cu9 by Materials Project

description: Mg2HoCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.93 Å. Ho is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.88 Å) and twelve longer (3.23 Å) Ho–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.88 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Ho, and seven Cu atoms to form a mixture of edge, corner, and face-sharing CuHo2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.52 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuHo2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuHo2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189468
title: Materials Data on YbMg2Cu9 by Materials Project

description: Mg2YbCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.92 Å. Yb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.87 Å) and twelve longer (3.22 Å) Yb–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb and nine Cu atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Yb, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuYb2Mg3Cu7 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.51 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuYb2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuYb2Mg3Cu7 cuboctahedra.
DOI: 10.17188/1189469
title: Materials Data on K3GdF6 by Materials Project

description: K3GdF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent GdF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of K–F bond distances ranging from 2.61–2.71 Å. Gd3+ is bonded to six F1- atoms to form GdF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Gd–F bond distances ranging from 2.23–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Gd3+ atom to form distorted corner-sharing FK3Gd tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Gd3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.
DOI: 10.17188/1189470
title: Materials Data on AlF3 by Materials Project

description: AlF3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Al–F bond distances ranging from 1.79–1.85 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There is four shorter (1.81 Å) and two longer (1.89 Å) Al–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms.
DOI: 10.17188/1189472
title: Materials Data on Lu5Si3B by Materials Project

description: Lu5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Lu–B bond lengths are 2.52 Å. There are a spread of Lu–Si bond distances ranging from 2.91–3.36 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Lu–Si bond lengths are 2.97 Å. B3- is bonded to six equivalent Lu3+ atoms to form face-sharing BLu6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Lu3+ atoms.
DOI: 10.17188/1189473
title: Materials Data on Ho5Si3B by Materials Project

description: Ho5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Ho–B bond lengths are 2.58 Å. There are a spread of Ho–Si bond distances ranging from 2.96–3.43 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Ho–Si bond lengths are 3.04 Å. B3- is bonded to six equivalent Ho3+ atoms to form face-sharing BHo6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Ho3+ atoms.
DOI: 10.17188/1189474
title: Materials Data on Ho5Si3 by Materials Project

description: Ho5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.41 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ho–Si bond lengths are 3.03 Å. Si is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1189475
title: Materials Data on Dy5Si3B by Materials Project

description: Dy5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Dy–B bond lengths are 2.59 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.45 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing DySi6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Dy–Si bond lengths are 3.06 Å. B3- is bonded to six equivalent Dy3+ atoms to form face-sharing BDy6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Dy3+ atoms.
DOI: 10.17188/1189476
title: Materials Data on ScInCu4 by Materials Project

description: ScCu4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Sc–Cu bond lengths are 2.93 Å. All Sc–In bond lengths are 3.07 Å. Cu is bonded to three equivalent Sc, six equivalent Cu, and three equivalent In atoms to form a mixture of edge, face, and corner-sharing CuSc3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.94 Å. In is bonded in a 4-coordinate geometry to four equivalent Sc and twelve equivalent Cu atoms.
DOI: 10.17188/1189477
title: Materials Data on MgSi7Ir3 by Materials Project

description: MgIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing MgSi12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.17 Å) Mg–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.52 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three equivalent Ir+3.33+ atoms.
DOI: 10.17188/1189478
title: Materials Data on ScU3Sb5 by Materials Project

description: U3ScSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.17–3.30 Å. Sc3+ is bonded to six equivalent Sb3- atoms to form face-sharing ScSb6 octahedra. All Sc–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U4+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.11 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U4+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbSc2U5 pentagonal bipyramids.