cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355626
title: Materials Data on SrCu by Materials Project

description: SrCu1 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two SrCu1 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Sr–Cu bond lengths are 3.21 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.51 Å.
DOI: 10.17188/1355627
title: Materials Data on NpNi5 by Materials Project

description: NpNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Np–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Np and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNp4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Np and nine Ni atoms to form distorted NiNp3Ni9 cuboctahedra that share corners with twenty-one NiNp4Ni8 cuboctahedra, edges with six equivalent NiNp3Ni9 cuboctahedra, and faces with twenty-three NiNp4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.79 Å.
DOI: 10.17188/1355628
title: Materials Data on CeBi2SeO4 by Materials Project

description: CeBi2SeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Bi–Se bond lengths are 3.32 Å. All Bi–O bond lengths are 2.33 Å. Se2- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms. O2- is bonded to two equivalent Ce4+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCe2Bi2 tetrahedra.
DOI: 10.17188/1355629
title: Materials Data on TmMnSi2 (SG:63) 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: 10.17188/1355630
title: Materials Data on SiSbPt5 by Materials Project

description: Pt5SiSb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 2-coordinate geometry to two equivalent Pt+0.40-, two equivalent Si4+, and two equivalent Sb2- atoms. Both Pt–Pt bond lengths are 2.95 Å. Both Pt–Si bond lengths are 2.47 Å. Both Pt–Sb bond lengths are 2.95 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to eight equivalent Pt+0.40- and four equivalent Sb2- atoms to form distorted PtSb4Pt8 cuboctahedra that share corners with four equivalent PtSb4Pt8 cuboctahedra, faces with four equivalent PtSb4Pt8 cuboctahedra, and faces with four equivalent SbPt12 cuboctahedra. All Pt–Sb bond lengths are 2.84 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+0.40- atoms. Sb2- is bonded to twelve Pt+0.40- atoms to form SbPt12 cuboctahedra that share corners with four equivalent SbPt12 cuboctahedra, faces with four equivalent PtSb4Pt8 cuboctahedra, and faces with four equivalent SbPt12 cuboctahedra.
DOI: 10.17188/1355631
title: Materials Data on Tl2CdTe4 by Materials Project

description: CdTl2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight TlTe4 tetrahedra. All Cd–Te bond lengths are 2.89 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four equivalent Te2- atoms to form TlTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent TlTe4 tetrahedra. All Tl–Te bond lengths are 2.94 Å. In the second Tl3+ site, Tl3+ is bonded to four equivalent Te2- atoms to form TlTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent TlTe4 tetrahedra. All Tl–Te bond lengths are 2.93 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Tl3+ atoms.
DOI: 10.17188/1355632
title: Materials Data on EuAsPd by Materials Project

description: EuPdAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of edge and face-sharing EuAs6Pd6 cuboctahedra. All Eu–Pd bond lengths are 3.27 Å. All Eu–As bond lengths are 3.27 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent As atoms. All Pd–As bond lengths are 2.50 Å. As is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Pd atoms.
DOI: 10.17188/1355633
title: Materials Data on TlPPt5 by Materials Project

description: Pt5TlP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a distorted square co-planar geometry to four equivalent Tl1+ atoms. All Pt–Tl bond lengths are 2.84 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent P5+ atoms. Both Pt–Tl bond lengths are 2.96 Å. Both Pt–P bond lengths are 2.46 Å. Tl1+ is bonded to twelve Pt+1.20- atoms to form a mixture of corner and face-sharing TlPt12 cuboctahedra. P5+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355634
title: Materials Data on NpGa5Ni by Materials Project

description: NpNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Np–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Ni, and seven Ga atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.
DOI: 10.17188/1355635
title: Materials Data on TiGa5Co by Materials Project

description: TiCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ga atoms to form TiGa12 cuboctahedra that share corners with four equivalent TiGa12 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra. There are eight shorter (2.82 Å) and four longer (2.89 Å) Ti–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.89 Å. In the second Ga site, Ga is bonded to four equivalent Ti and eight equivalent Ga atoms to form GaTi4Ga8 cuboctahedra that share corners with four equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra.
DOI: 10.17188/1355636
title: Materials Data on NdSi2Ru3 by Materials Project

description: NdRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All Nd–Si bond lengths are 3.26 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Nd2+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1355637
title: Materials Data on Pr2Re2Si2C by Materials Project

description: Pr2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Pr–Si bond distances ranging from 3.14–3.21 Å. Both Pr–C bond lengths are 2.74 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Re–Si bond lengths are 2.47 Å. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Pr3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.83 Å. C4- is bonded to four equivalent Pr3+ and two equivalent Re3+ atoms to form edge-sharing CPr4Re2 octahedra.
DOI: 10.17188/1355638
title: Materials Data on Ce2Fe2Si2C by Materials Project

description: Ce2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ce–Si bond distances ranging from 3.04–3.10 Å. Both Ce–C bond lengths are 2.63 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.32 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Ce3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CCe4Fe2 octahedra.
DOI: 10.17188/1355639
title: Materials Data on Cu2WSe4 by Materials Project

description: Cu2WSe4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two Cu2WSe4 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to four equivalent Se2- atoms to form WSe4 tetrahedra that share edges with four equivalent CuSe4 tetrahedra. All W–Se bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent WSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Se2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1355640
title: Materials Data on HoCuSn by Materials Project

description: HoCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.92 Å) and three longer (3.47 Å) Ho–Cu bond lengths. There are three shorter (3.09 Å) and three longer (3.26 Å) Ho–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Sn atoms. There are three shorter (2.68 Å) and one longer (2.98 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Cu atoms.
DOI: 10.17188/1355641
title: Materials Data on Sr2ZrO4 by Materials Project

description: Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1355642
title: Materials Data on TbAu3 by Materials Project

description: TbAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tb3+ is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing TbAu12 cuboctahedra. There are a spread of Tb–Au bond distances ranging from 3.03–3.11 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Tb3+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Tb3+ atoms.
DOI: 10.17188/1355643
title: Materials Data on LuGa5Co by Materials Project

description: LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra.
DOI: 10.17188/1355644
title: Materials Data on HoClO2 by Materials Project

description: HoO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.41 Å. There are two shorter (2.78 Å) and one longer (2.89 Å) Ho–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ho atoms.
DOI: 10.17188/1355645
title: Materials Data on LaMn2Ni3 by Materials Project

description: LaMn2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Mn and twelve equivalent Ni atoms. All La–Mn bond lengths are 3.00 Å. All La–Ni bond lengths are 3.28 Å. Mn is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to four equivalent La and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing NiLa4Mn4 cuboctahedra.
DOI: 10.17188/1355646
title: Materials Data on Li2NdGe by Materials Project

description: Li2NdGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to four equivalent Nd and three equivalent Ge atoms. There are one shorter (2.99 Å) and three longer (3.07 Å) Li–Nd bond lengths. All Li–Ge bond lengths are 2.59 Å. Nd is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Nd–Ge bond lengths are 3.46 Å. Ge is bonded in a distorted hexagonal planar geometry to six equivalent Li and six equivalent Nd atoms.
DOI: 10.17188/1355647
title: Materials Data on LuZn2 by Materials Project

description: LuZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Lu–Zn bond distances ranging from 3.03–3.17 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.83 Å.
DOI: 10.17188/1355648
title: Materials Data on HoGe3 by Materials Project

description: HoGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.26 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five equivalent Ge atoms.
DOI: 10.17188/1355649
title: Materials Data on Rb2ZnF4 by Materials Project

description: Rb2ZnF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–2.98 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.11 Å) Zn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing FRb5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1355650
title: Materials Data on ThSi2Ni by Materials Project

description: ThNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are six shorter (3.12 Å) and four longer (3.15 Å) Th–Si bond lengths. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Ni4+ atoms.
DOI: 10.17188/1355976
title: Materials Data on Te2MoW2(SeS)2 by Materials Project

description: WTe2WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.
DOI: 10.17188/1355977
title: Materials Data on Te2Mo2WSe4 by Materials Project

description: WTe2(MoSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.57 Å) Mo–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WTe2 sheet, W3+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.
DOI: 10.17188/1355978
title: Materials Data on Mo2W(Se2S)2 by Materials Project

description: (MoSe2)2WS2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.
DOI: 10.17188/1355979
title: Materials Data on Te2Mo2WSe4 by Materials Project

description: WTe2(MoSe2)2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.57 Å) Mo–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WTe2 sheet, W3+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W3+ atoms.