cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274491
title: Materials Data on Cd4P2I3 by Materials Project

description: Cd4P2I3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 2.99–3.63 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 3.10–3.50 Å. In the third Cd2+ site, Cd2+ is bonded to two equivalent P+2.50- and two I1- atoms to form edge-sharing CdP2I2 tetrahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–P bond lengths. There are one shorter (2.89 Å) and one longer (2.90 Å) Cd–I bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two P+2.50- and four I1- atoms. Both Cd–P bond lengths are 2.54 Å. There are a spread of Cd–I bond distances ranging from 3.28–3.59 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with three equivalent PCd3P tetrahedra and an edgeedge with one PCd5 trigonal bipyramid. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.
DOI: 10.17188/1274493
title: Materials Data on Mg10B16Ir19 by Materials Project

description: Mg10Ir19B16 crystallizes in the cubic I-43m 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 two equivalent B atoms. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ir and three equivalent B atoms. All Mg–Ir bond lengths are 2.83 Å. All Mg–B bond lengths are 2.69 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a tetrahedral geometry to four equivalent B atoms. All Ir–B bond lengths are 2.06 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to one Mg and four B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. All Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two Mg and five Ir atoms. In the second B site, B is bonded in a 4-coordinate geometry to four Ir atoms.
DOI: 10.17188/1274494
title: Materials Data on Yb(CrSi)2 by Materials Project

description: Yb(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 2.98 Å. Cr3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Cr3+, and one Si4- atom. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1274495
title: Materials Data on LuNi4Sn by Materials Project

description: LuNi4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Sn atoms. All Lu–Ni bond lengths are 2.90 Å. All Lu–Sn bond lengths are 3.03 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni6Sn3 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.90 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.
DOI: 10.17188/1274496
title: Materials Data on TlFeBr3 by Materials Project

description: FeTlBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent Br1- atoms to form FeBr6 octahedra that share corners with six equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are three shorter (2.45 Å) and three longer (2.46 Å) Fe–Br bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent Br1- atoms to form FeBr6 octahedra that share corners with six equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with two equivalent FeBr6 octahedra. There are three shorter (2.63 Å) and three longer (2.66 Å) Fe–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form distorted TlBr12 cuboctahedra that share corners with six equivalent TlBr12 cuboctahedra, corners with six FeBr6 octahedra, faces with eight equivalent TlBr12 cuboctahedra, and faces with six FeBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Tl–Br bond distances ranging from 3.33–3.92 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1274497
title: Materials Data on SmSi2Rh3 by Materials Project

description: SmRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Sm–Rh bond lengths are 3.34 Å. All Sm–Si bond lengths are 3.22 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent Si atoms. All Rh–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Rh atoms.
DOI: 10.17188/1274498
title: Materials Data on Mg2B24C by Materials Project

description: Mg2B24C crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to eight B and two equivalent C4- atoms. There are four shorter (2.27 Å) and four longer (2.31 Å) Mg–B bond lengths. Both Mg–C bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight B atoms. There are four shorter (2.13 Å) and four longer (2.47 Å) Mg–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.74–2.09 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.91 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one C4- atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–C bond length is 1.67 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. The B–B bond length is 1.96 Å. C4- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four equivalent B atoms.
DOI: 10.17188/1274499
title: Materials Data on RbTaN2 by Materials Project

description: RbTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.15–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms.
DOI: 10.17188/1274518
title: Materials Data on YbAg2 by Materials Project

description: YbAg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Yb–Ag bond distances ranging from 3.23–3.45 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.75–2.92 Å.
DOI: 10.17188/1274519
title: Materials Data on TlBr by Materials Project

description: TlBr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.39 Å. Br1- is bonded to six equivalent Tl1+ atoms to form a mixture of corner and edge-sharing BrTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274520
title: Materials Data on K10MgMo7O27 (SG:31) 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
DOI: 10.17188/1274521
title: Materials Data on Ni21(SnP3)2 by Materials Project

description: Ni21(SnP3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent P atoms. The Ni–Ni bond length is 2.73 Å. Both Ni–P bond lengths are 2.16 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.57 Å. All Ni–P bond lengths are 2.27 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent P atoms. All Ni–P bond lengths are 2.91 Å. Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. P is bonded in a 8-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1274522
title: Materials Data on V3Cd by Materials Project

description: V3Cd 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 Cd atoms. Both V–V bond lengths are 2.48 Å. All V–Cd bond lengths are 2.77 Å. Cd is bonded to twelve equivalent V atoms to form a mixture of face and edge-sharing CdV12 cuboctahedra.
DOI: 10.17188/1274523
title: Materials Data on CrAs by Materials Project

description: CrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing CrAs6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–As bond lengths are 2.53 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.
DOI: 10.17188/1274524
title: Materials Data on CsSnI3 by Materials Project

description: CsSnI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.43 Å. Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are two shorter (3.16 Å) and four longer (3.17 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded to three equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing ICs3Sn2 square pyramids.
DOI: 10.17188/1274525
title: Materials Data on WSe6ICl6 by Materials Project

description: WCl6(Se)4Se2I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four selenium molecules, one tungsten(vi) chloride molecule, and one Se2I cluster. In the Se2I cluster, Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.79 Å. I1- is bonded in a linear geometry to two equivalent Se+0.33+ atoms.
DOI: 10.17188/1274526
title: Materials Data on LaGeI by Materials Project

description: LaGeI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LaGeI sheet oriented in the (0, 0, 1) direction. La is bonded in a 9-coordinate geometry to six equivalent Ge and three equivalent I atoms. There are three shorter (3.21 Å) and three longer (3.36 Å) La–Ge bond lengths. All La–I bond lengths are 3.31 Å. Ge is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. I is bonded in a distorted T-shaped geometry to three equivalent La atoms.
DOI: 10.17188/1274527
title: Materials Data on Na10(Ga2Sn)3 by Materials Project

description: Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.
DOI: 10.17188/1274528
title: Materials Data on N2 by Materials Project

description: N2 is Cubic alpha N2-like structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twenty-four nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.
DOI: 10.17188/1274529
title: Materials Data on CrCuSe2 by Materials Project

description: CuCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine equivalent CuSe4 tetrahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one CuSe4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.63 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with nine equivalent CrSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.34 Å) and three longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1274530
title: Materials Data on NdTlSe2 by Materials Project

description: TlNdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent NdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Nd–Se bond lengths are 2.99 Å. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent NdSe6 octahedra, edges with six equivalent NdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Se bond lengths are 3.37 Å. Se2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SeNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274531
title: Materials Data on SbCNCl5 by Materials Project

description: CNSbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb5+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.32–2.38 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1274532
title: Materials Data on ZrNCl by Materials Project

description: ZrNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.19 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1274534
title: Materials Data on CsYb3Se4 by Materials Project

description: CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1274536
title: Materials Data on SmInAu2 by Materials Project

description: SmAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Sm–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent In atoms. All Au–In bond lengths are 3.08 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1274537
title: Materials Data on Cu2HgI4 by Materials Project

description: Cu2HgI4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Cu–I bond lengths are 2.63 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. All Hg–I bond lengths are 2.88 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.
DOI: 10.17188/1274538
title: Materials Data on Sm(NiSb)2 by Materials Project

description: Sm(NiSb)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Sm–Sb bond lengths are 3.39 Å. Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.49 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one Sb3- atom. The Sb–Sb bond length is 2.88 Å.
DOI: 10.17188/1274539
title: Materials Data on YCrO4 (SG:88) 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