cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275520
title: Materials Data on K2PtC4(IN2)2 by Materials Project

description: K2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three N3- and two equivalent I1- atoms. There are a spread of K–N bond distances ranging from 2.90–3.01 Å. There are one shorter (3.79 Å) and one longer (3.80 Å) K–I bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt2- atom.
DOI: 10.17188/1275521
title: Materials Data on Yb(AlCl4)2 (SG:142) 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: 10.17188/1275522
title: Materials Data on Zn3Fe2(CN)12 by Materials Project

description: (Fe)2(Zn(CN)4)3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve iron molecules and eighteen Zn(CN)4 clusters. In each Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1275523
title: Materials Data on ThC2 by Materials Project

description: ThC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent C2- atoms to form ThC8 hexagonal bipyramids that share corners with eight equivalent CTh4C trigonal bipyramids and edges with twelve equivalent ThC8 hexagonal bipyramids. There are four shorter (2.61 Å) and four longer (2.69 Å) Th–C bond lengths. C2- is bonded to four equivalent Th4+ and one C2- atom to form distorted CTh4C trigonal bipyramids that share corners with four equivalent ThC8 hexagonal bipyramids, corners with sixteen equivalent CTh4C trigonal bipyramids, and edges with six equivalent CTh4C trigonal bipyramids. The C–C bond length is 1.32 Å.
DOI: 10.17188/1275524
title: Materials Data on Cr3C2 by Materials Project

description: Cr3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Cr–C bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.99–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1275525
title: Materials Data on BiAu2 by Materials Project

description: Au2Bi is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Au1- is bonded to six equivalent Au1- and six equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuBi6Au6 cuboctahedra. All Au–Au bond lengths are 2.86 Å. All Au–Bi bond lengths are 3.36 Å. Bi2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms.
DOI: 10.17188/1275526
title: Materials Data on ErTlSe2 by Materials Project

description: TlErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Er–Se bond lengths are 2.87 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.35 Å. Se2- is bonded to three equivalent Er3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SeEr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275527
title: Materials Data on Yb7Au3 by Materials Project

description: Yb7Au3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. All Yb–Au bond lengths are 2.96 Å. In the second Yb site, Yb is bonded in a distorted water-like geometry to two equivalent Au atoms. Both Yb–Au bond lengths are 3.00 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are two shorter (3.00 Å) and one longer (3.06 Å) Yb–Au bond lengths. Au is bonded in a 6-coordinate geometry to six Yb atoms.
DOI: 10.17188/1275529
title: Materials Data on Cr3Te4 by Materials Project

description: Cr3Te4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cr3Te4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.81 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.67+ atoms.
DOI: 10.17188/1275530
title: Materials Data on Cs3BiCl6 by Materials Project

description: Cs3BiCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.03 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Bi–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded to four Cs1+ and one Bi3+ atom to form distorted face-sharing ClCs4Bi square pyramids.
DOI: 10.17188/1275531
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 I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275532
title: Materials Data on AlH3 by Materials Project

description: AlH3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Al–H bond distances ranging from 1.69–1.77 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There is four shorter (1.72 Å) and two longer (1.76 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two Al3+ atoms. In the fourth H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1275533
title: Materials Data on Mg8B5IN10 by Materials Project

description: Mg8B5N10I crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.08 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.16 Å) Mg–N bond lengths. In the third Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three N3- and one I1- atom to form distorted corner-sharing MgIN3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.09 Å) Mg–N bond lengths. The Mg–I bond length is 2.90 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the third N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted edge and corner-sharing NMg3B trigonal pyramids. I1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1275534
title: Materials Data on SnHg7(P2Br3)2 by Materials Project

description: Hg7Sn(P2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and three Br1- atoms to form distorted HgP2Br3 square pyramids that share corners with three equivalent HgP2Br4 octahedra, corners with two equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, an edgeedge with one HgP2Br4 octahedra, and edges with two equivalent HgP2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to two P3- and four Br1- atoms to form distorted HgP2Br4 octahedra that share corners with two equivalent HgP2Br4 octahedra, corners with three equivalent HgP2Br3 square pyramids, a cornercorner with one PHg3P tetrahedra, edges with four equivalent HgP2Br4 octahedra, and an edgeedge with one HgP2Br3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.14–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two P3- atoms. Both Hg–P bond lengths are 2.42 Å. Sn4+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All Sn–Br bond lengths are 2.76 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 trigonal pyramids. In the second P3- site, P3- is bonded to four Hg2+ atoms to form PHg4 tetrahedra that share corners with three equivalent PHg3P tetrahedra and a cornercorner with one PHg4 trigonal pyramid. In the third P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br4 octahedra and corners with three equivalent PHg4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the fourth P3- site, P3- is bonded to three equivalent Hg2+ and one P3- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Br3 square pyramids and corners with three equivalent PHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.
DOI: 10.17188/1275535
title: Materials Data on CuI by Materials Project

description: CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CuI sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are one shorter (2.61 Å) and three longer (2.68 Å) I–Cu bond lengths.
DOI: 10.17188/1275536
title: Materials Data on Tb2Al4NiGe2 by Materials Project

description: Tb2NiAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Tb–Al bond lengths are 3.11 Å. There are one shorter (2.95 Å) and four longer (2.97 Å) Tb–Ge bond lengths. Ni is bonded in a body-centered cubic geometry to eight Al atoms. All Ni–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, five equivalent Al, and two equivalent Ge atoms. There are one shorter (2.62 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.78 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, five Al, and two equivalent Ge atoms. Both Al–Tb bond lengths are 3.11 Å. There are one shorter (2.62 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms.
DOI: 10.17188/1275537
title: Materials Data on AuBr by Materials Project

description: AuBr crystallizes in the tetragonal I4_1/amd space group. The structure is one-dimensional and consists of four AuBr ribbons oriented in the (1, 0, 0) direction. Au1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Au–Br bond lengths are 2.45 Å. Br1- is bonded in a water-like geometry to two equivalent Au1+ atoms.
DOI: 10.17188/1275538
title: Materials Data on Sm2(PPt2)3 by Materials Project

description: Sm2(Pt2P)3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm+2.50+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 3.12–3.39 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Sm+2.50+, eight Pt2-, and two equivalent P+2.33+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–3.01 Å. Both Pt–P bond lengths are 2.41 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Sm+2.50+, six equivalent Pt2-, and two equivalent P+2.33+ atoms. Both Pt–P bond lengths are 2.37 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Sm+2.50+ and three P+2.33+ atoms. All Pt–P bond lengths are 2.35 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1275539
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6 octahedra, edges with six equivalent CaSi3Br3 octahedra, and faces with two CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.64 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with nine CaBr6 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.52 Å. Si4- is bonded in a 6-coordinate geometry to six Ca2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted edge-sharing BrCa6 octahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ca2+ atoms.
DOI: 10.17188/1275542
title: Materials Data on Y11(Ni10C)6 by Materials Project

description: Y11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–2.99 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Y–Ni bond distances ranging from 2.88–3.28 Å. Both Y–C bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Y and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Y and twelve Ni atoms. There are four shorter (2.57 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to three Y, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.51 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Y and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiY3Ni9 cuboctahedra. There are one shorter (2.30 Å) and two longer (2.38 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Y and five Ni atoms.
DOI: 10.17188/1275543
title: Materials Data on Ca14MnBi11 by Materials Project

description: Ca14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.83 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.54 Å. In the third Ca site, Ca is bonded to six Bi atoms to form distorted CaBi6 octahedra that share corners with four CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, edges with two equivalent CaBi6 octahedra, and faces with two CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Bi bond distances ranging from 3.29–3.32 Å. In the fourth Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with eight CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Bi bond distances ranging from 3.24–3.43 Å. Mn is bonded to four equivalent Bi atoms to form distorted MnBi4 tetrahedra that share corners with twelve CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. All Mn–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Ca atoms.