cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274007
title: Materials Data on Rb2AgBr3 by Materials Project

description: Rb2AgBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with seven RbBr7 pentagonal bipyramids, edges with seven RbBr7 pentagonal bipyramids, edges with four equivalent AgBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.52–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with three equivalent RbBr7 pentagonal bipyramids, corners with four equivalent AgBr4 tetrahedra, edges with eleven RbBr7 pentagonal bipyramids, and edges with three equivalent AgBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.44–3.70 Å. Ag1+ is bonded to four Br1- atoms to form AgBr4 tetrahedra that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with two equivalent AgBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.73–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 24–55°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1274008
title: Materials Data on AlTlCl4 by Materials Project

description: TlAlCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom.
DOI: 10.17188/1274009
title: Materials Data on KTiBr3 by Materials Project

description: KTiBr3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.88 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.73 Å) Ti–Br bond lengths. In the second Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.65 Å) and three longer (2.74 Å) Ti–Br bond lengths. In the third Ti2+ site, Ti2+ is bonded to six equivalent Br1- atoms to form face-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1274010
title: Materials Data on Pr10(B3C4)3 by Materials Project

description: Pr10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.73–2.96 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.64–3.06 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.58–3.00 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.63–2.97 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the third B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two C+3.75- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded to five Pr3+ and one B+1.67+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the third C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five Pr3+ and two B+1.67+ atoms. In the fourth C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five Pr3+ and one C+3.75- atom to form a mixture of corner and edge-sharing CPr5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five Pr3+, one B+1.67+, and one C+3.75- atom.
DOI: 10.17188/1274011
title: Materials Data on CuHgSeBr by Materials Project

description: CuHgSeBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two Br1- atoms to form CuSe2Br2 tetrahedra that share corners with two equivalent HgSe2Br4 octahedra, corners with two equivalent CuSe2Br2 tetrahedra, edges with two equivalent HgSe2Br4 octahedra, and an edgeedge with one CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–Se bond lengths are 2.41 Å. There are one shorter (2.47 Å) and one longer (2.63 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four equivalent Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with four equivalent CuSe2Br2 tetrahedra, edges with four equivalent HgSe2Br4 octahedra, and edges with four equivalent CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 22°. Both Hg–Se bond lengths are 2.55 Å. All Hg–Br bond lengths are 3.43 Å. Se2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SeCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1274012
title: Materials Data on Nd(NiAs)2 by Materials Project

description: Nd(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.19 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.66 Å.
DOI: 10.6084/m9.figshare.13019792
title: Line transect observations of wildlife and human disturbance recorded using distance sampling in Mahale Mountains National Park, Tanzania

description: This dataset corresponds to research conducted in Mahale Mountains National Park, Tanzania. The primary goal of this research was to accomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. All direct and indirect (e.g., tracks, feces) observations of medium to large mammals and human disturbance (e.g., snares) were recorded. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling across 102 transects from 13 survey sites.
DOI: 10.17188/1274013
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.6084/m9.figshare.13019792.v3
title: Line transect observations of wildlife and human disturbance recorded using distance sampling in Mahale Mountains National Park, Tanzania

description: This dataset corresponds to research conducted in Mahale Mountains National Park, Tanzania. The primary goal of this research was to accomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. All direct and indirect (e.g., tracks, feces) observations of medium to large mammals and human disturbance (e.g., snares) were recorded. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling across 102 transects from 13 survey sites.
DOI: 10.17188/1274014
title: Materials Data on Pr2Co2I by Materials Project

description: Pr2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.98 Å) and three longer (3.00 Å) Pr–Co bond lengths. All Pr–I bond lengths are 3.48 Å. Co is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Co atoms. All Co–Co bond lengths are 2.33 Å. I is bonded in a 6-coordinate geometry to six equivalent Pr atoms.
DOI: 10.6084/m9.figshare.13019792.v2
title: Chimpanzee and mammalian distance sampling data from Mahale Mountains National Park, Tanzania.xlsx

description: This dataset corresponds to research conducted in Mahale Mountains National Park, Tanzania. The primary goal of this research was to accomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. All direct and indirect (e.g., tracks, feces) observations of medium to large mammals and human disturbance (e.g., snares) were recorded. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling across 102 transects from 13 survey sites.
DOI: 10.17188/1274016
title: Materials Data on Pr2B3Cl by Materials Project

description: Pr2B3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent B and three equivalent Cl atoms. All Pr–B bond lengths are 2.80 Å. All Pr–Cl bond lengths are 3.09 Å. B is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent B atoms. There is two shorter (1.79 Å) and two longer (1.80 Å) B–B bond length. Cl is bonded in a 6-coordinate geometry to six equivalent Pr atoms.
DOI: 10.17188/1274017
title: Materials Data on Nb3Se10Br3 by Materials Project

description: Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1274018
title: Materials Data on AlAs3(SeCl)4 by Materials Project

description: AlAs3(SeCl)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AlAs3(SeCl)4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.19 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one As3+, one Se2-, and one Cl1- atom. The Se–Se bond length is 2.34 Å. The Se–Cl bond length is 3.64 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two As3+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two As3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom.
DOI: 10.17188/1274019
title: Materials Data on Nd5Si3 by Materials Project

description: Nd5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded to six Si4- atoms to form NdSi6 octahedra that share corners with six equivalent NdSi6 octahedra, corners with sixteen equivalent NdSi5 trigonal bipyramids, and faces with eight equivalent NdSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.14 Å) and two longer (3.48 Å) Nd–Si bond lengths. In the second Nd+2.40+ site, Nd+2.40+ is bonded to five Si4- atoms to form distorted NdSi5 trigonal bipyramids that share corners with four equivalent NdSi6 octahedra, corners with twelve equivalent NdSi5 trigonal bipyramids, edges with seven equivalent NdSi5 trigonal bipyramids, faces with two equivalent NdSi6 octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Nd–Si bond distances ranging from 3.06–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nd+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nd+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1274020
title: Materials Data on TaPbSe2 by Materials Project

description: PbTaSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Se atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Pb is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pb–Se bond lengths are 3.08 Å. Se is bonded in a 4-coordinate geometry to three equivalent Ta and one Pb atom.
DOI: 10.17188/1274021
title: Materials Data on PC2N3Cl4 by Materials Project

description: C2PN3Cl4 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four C2PN3Cl4 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.74 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent Cl1- atoms. Both P–N bond lengths are 1.62 Å. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1274023
title: Materials Data on SrBr2 by Materials Project

description: SrBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Br1- atoms to form a mixture of distorted edge and corner-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.09–3.23 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing BrSr4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1274025
title: Materials Data on Zr2Al3C4 by Materials Project

description: Zr2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine equivalent ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.50 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1274026
title: Materials Data on Y(SiOs)2 by Materials Project

description: Y(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Y–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1274027
title: Materials Data on ScRu2 by Materials Project

description: ScRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Sc–Ru bond distances ranging from 3.02–3.10 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Sc and six equivalent Ru atoms to form a mixture of edge, face, and corner-sharing RuSc6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.65 Å. In the second Ru site, Ru is bonded to six equivalent Sc and six Ru atoms to form a mixture of edge, face, and corner-sharing RuSc6Ru6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.66 Å) Ru–Ru bond lengths.