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CrSb 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 Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.
Zr2PTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr2PTe2 sheets oriented in the (0, 0, 1) direction. Zr+3.50+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–P bond lengths are 2.65 Å. All Zr–Te bond lengths are 2.92 Å. P3- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing PZr6 octahedra. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.
ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.68 Å) and three longer (2.82 Å) Zr–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.
TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.54 Å) and three longer (2.65 Å) Ti–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing AsTi6 octahedra. In the second As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.
FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing SFe6 pentagonal pyramids.
PtPb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing PtPb6 pentagonal pyramids. All Pt–Pb bond lengths are 2.88 Å. Pb2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PbPt6 octahedra. The corner-sharing octahedral tilt angles are 46°.
TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing TiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms.
CrSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Se bond lengths are 2.67 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
MnBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing MnBi6 pentagonal pyramids. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded to six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing BiMn6 octahedra. The corner-sharing octahedral tilt angles are 48°.
PtBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing PtBi6 pentagonal pyramids. All Pt–Bi bond lengths are 2.90 Å. Bi2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, face, and corner-sharing BiPt6 octahedra. The corner-sharing octahedral tilt angles are 45°.
PbBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one PbBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the PbBi2Te4 sheet, Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.26 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.
BiTe is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two BiTe sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.28 Å) Bi–Te bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.09 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.70 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
MoH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing MoH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–H bond lengths are 2.12 Å. H is bonded to six equivalent Mo atoms to form a mixture of distorted edge and corner-sharing HMo6 pentagonal pyramids.
NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.23 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.
Sn3As2F15AsF6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three AsF6 clusters and three Sn3As2F15 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom. In each Sn3As2F15 cluster, Sn2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Sn–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (1.79 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
Bi2Te2S is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te2S sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.06 Å. All Bi–S bond lengths are 3.03 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. S2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SBi6 octahedra.
SnSb2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnSb2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.17 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.03 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSn3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
Bi4Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.66 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Bi+1.50+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°.