cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313086
title: Materials Data on TiNiSn by Materials Project

description: TiNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Ti–Ni bond lengths are 2.56 Å. All Ti–Sn bond lengths are 2.96 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Ni atoms.
DOI: 10.17188/1313087
title: Materials Data on LiBC by Materials Project

description: LiBC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. All Li–C bond lengths are 2.37 Å. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All B–C bond lengths are 1.59 Å. C4- is bonded in a distorted trigonal planar geometry to six equivalent Li1+ and three equivalent B3+ atoms.
DOI: 10.17188/1313088
title: Materials Data on LiGaPdF6 by Materials Project

description: LiPdGaF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Pd–F bond lengths are 2.23 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Pd2+, and one Ga3+ atom.
DOI: 10.17188/1313089
title: Materials Data on Ba(CuAs)2 by Materials Project

description: BaCu2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.42 Å. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.49 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms.
DOI: 10.17188/1313090
title: Materials Data on Cu2SiS3 by Materials Project

description: Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.
DOI: 10.17188/1313091
title: Materials Data on NaGeAu by Materials Project

description: NaAuGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are two shorter (3.06 Å) and four longer (3.18 Å) Na–Au bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are four shorter (3.23 Å) and two longer (3.44 Å) Na–Au bond lengths. There are four shorter (3.14 Å) and two longer (3.15 Å) Na–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six Na, one Au, and three equivalent Ge atoms. The Au–Au bond length is 2.99 Å. All Au–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six Na, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1313092
title: Materials Data on RbLiSe by Materials Project

description: RbLiSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent Se2- atoms. There are four shorter (3.49 Å) and one longer (3.67 Å) Rb–Se bond lengths. Li1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing LiSe4 tetrahedra. All Li–Se bond lengths are 2.69 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1313093
title: Materials Data on TlTe3Pt2 by Materials Project

description: Pt2TlTe3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlTe3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent Te2- atoms. All Pt–Te bond lengths are 2.72 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pt–Te bond lengths are 2.67 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Tl–Te bond lengths are 3.65 Å. Te2- is bonded in a 4-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.
DOI: 10.17188/1313094
title: Materials Data on HgS by Materials Project

description: HgS is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of one HgS ribbon oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. S2- is bonded in a distorted water-like geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1313095
title: Materials Data on Al2Te5 by Materials Project

description: Al2Te5 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al2Te5 sheet oriented in the (2, 0, -1) direction. Al3+ is bonded to four Te+1.20- atoms to form a mixture of corner and edge-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.59–2.71 Å. There are three inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Te+1.20- atoms. Both Te–Te bond lengths are 3.04 Å. In the second Te+1.20- site, Te+1.20- is bonded in a square co-planar geometry to four equivalent Te+1.20- atoms. In the third Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1313096
title: Materials Data on Yb(CdSb)2 by Materials Project

description: YbCd2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent CdSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Yb–Sb bond lengths are 3.25 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.91 Å) and one longer (3.03 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing SbYb3Cd4 pentagonal bipyramids.
DOI: 10.17188/1313097
title: Materials Data on Ba2Mg(BO3)2 by Materials Project

description: Ba2Mg(BO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.77 Å) and three longer (3.04 Å) Ba–O bond lengths. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.15 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Mg2+, and one B3+ atom.
DOI: 10.17188/1313098
title: Materials Data on Cs2PtF6 by Materials Project

description: Cs2PtF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent PtF6 octahedra. All Cs–F bond lengths are 3.29 Å. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Pt–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Pt4+ atom.
DOI: 10.17188/1313099
title: Materials Data on KErTe2 by Materials Project

description: KErTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form distorted KTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–Te bond lengths are 3.54 Å. Er3+ is bonded to six equivalent Te2- atoms to form ErTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Er–Te bond lengths are 3.09 Å. Te2- is bonded to three equivalent K1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing TeK3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313100
title: Materials Data on Na6FeS4 by Materials Project

description: Na6FeS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.44 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to nine Na1+ and one Fe2+ atom.
DOI: 10.17188/1313101
title: Materials Data on Er2MnC4 by Materials Project

description: Er2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.36–2.61 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CEr5C octahedra and edges with two equivalent MnC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Mn–C bond lengths are 1.95 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Er3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°.
DOI: 10.17188/1313102
title: Materials Data on KSe by Materials Project

description: KSe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.39 Å) and four longer (3.46 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.32 Å) and two longer (3.39 Å) K–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six K1+ and one Se1- atom. The Se–Se bond length is 2.45 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six K1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.
DOI: 10.17188/1313103
title: Materials Data on CuP2 by Materials Project

description: CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4 tetrahedra, corners with five equivalent PCuP3 tetrahedra, corners with six equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one PCu3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Cu2+ and three P1- atoms to form distorted PCuP3 tetrahedra that share corners with two equivalent PCuP3 tetrahedra, corners with seven equivalent CuP4 tetrahedra, and corners with five equivalent PCu3P2 trigonal bipyramids. The P–P bond length is 2.21 Å.
DOI: 10.17188/1313104
title: Materials Data on SbIrS by Materials Project

description: IrSbS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb3- and three equivalent S2- atoms to form IrSb3S3 octahedra that share corners with twelve equivalent IrSb3S3 octahedra, corners with three equivalent SbIr3S tetrahedra, and corners with three equivalent SSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ir–Sb bond distances ranging from 2.60–2.63 Å. There are a spread of Ir–S bond distances ranging from 2.44–2.49 Å. Sb3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted SbIr3S tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SbIr3S tetrahedra, and corners with nine equivalent SSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Ir5+ and one Sb3- atom to form SSbIr3 tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SSbIr3 tetrahedra, and corners with nine equivalent SbIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°.
DOI: 10.17188/1313105
title: Materials Data on TlPt2S3 by Materials Project

description: Pt2TlS3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Pt–S bond lengths are 2.42 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.36 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Tl–S bond lengths are 3.42 Å. S2- is bonded in a 3-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.
DOI: 10.17188/1313106
title: Materials Data on K3Sb2Au3 by Materials Project

description: K3Au3Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. All K–Au bond lengths are 4.07 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to six equivalent Au1- and one Sb atom. All K–Au bond lengths are 3.64 Å. The K–Sb bond length is 3.52 Å. Au1- is bonded in a 2-coordinate geometry to six K1+ and two equivalent Sb atoms. Both Au–Sb bond lengths are 2.71 Å. Sb is bonded in a 7-coordinate geometry to one K1+ and three equivalent Au1- atoms.
DOI: 10.17188/1313107
title: Materials Data on Rb3Sb2Au3 by Materials Project

description: Rb3Au3Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. All Rb–Au bond lengths are 4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six equivalent Au1- and one Sb atom. All Rb–Au bond lengths are 3.79 Å. The Rb–Sb bond length is 3.66 Å. Au1- is bonded in a distorted linear geometry to six Rb1+ and two equivalent Sb atoms. Both Au–Sb bond lengths are 2.69 Å. Sb is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Au1- atoms.
DOI: 10.17188/1313108
title: Materials Data on Th2Ta6O19 by Materials Project

description: Th2Ta6O19 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Th4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing ThO6 octahedra. All Th–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom.
DOI: 10.17188/1313109
title: Materials Data on Ce2CrN3 by Materials Project

description: Ce2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.56 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.87 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ce3+ and two equivalent Cr3+ atoms to form distorted NCe4Cr2 octahedra that share corners with fourteen NCe4Cr2 octahedra, edges with two equivalent NCe4Cr2 octahedra, and faces with four equivalent NCe5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second N3- site, N3- is bonded to five equivalent Ce3+ and one Cr3+ atom to form NCe5Cr octahedra that share corners with eleven NCe4Cr2 octahedra, edges with eight equivalent NCe5Cr octahedra, and faces with two equivalent NCe4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1313110
title: Materials Data on U2Si4W3 by Materials Project

description: U2W3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded to seven Si4- atoms to form USi7 pentagonal bipyramids that share corners with four equivalent WSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent WSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of U–Si bond distances ranging from 2.81–2.97 Å. There are two inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with three equivalent WSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent WSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of W–Si bond distances ranging from 2.54–2.64 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form WSi6 octahedra that share corners with four equivalent WSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent WSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Si bond distances ranging from 2.64–2.69 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five W+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four W+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1313111
title: Materials Data on HoIr2 by Materials Project

description: HoIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Ho–Ir bond lengths are 3.14 Å. Ir is bonded to six equivalent Ho and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrHo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.
DOI: 10.17188/1313112
title: Materials Data on ZnTe by Materials Project

description: ZnTe crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te2- atoms. All Zn–Te bond lengths are 2.72 Å. Te2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zn2+ atoms.