cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718831
title: Materials Data on Rb6HgSe4 by Materials Project

description: Rb6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four Se2- atoms to form distorted RbSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent RbSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are three shorter (3.42 Å) and one longer (3.50 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.77 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent RbSe4 tetrahedra and edges with three equivalent RbSe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Rb1+ and one Hg2+ atom.
DOI: 10.17188/1718832
title: Materials Data on Li2Si3Ni3O10 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: 10.17188/1718833
title: Materials Data on GdMoO5 by Materials Project

description: GdMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.51 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Gd and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Mo atom.
DOI: 10.17188/1718834
title: Materials Data on RbNd2Br5 by Materials Project

description: RbNd2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.30–3.96 Å. There are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.97–3.64 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.01–3.46 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Nd2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Nd2+ atoms.
DOI: 10.17188/1718835
title: Materials Data on Mn(NbS2)2 by Materials Project

description: Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.61 Å. In the second Nb3+ site, Nb3+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–S bond distances ranging from 2.55–2.72 Å. Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb3+ and two equivalent Mn2+ atoms to form distorted edge-sharing SMn2Nb4 octahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom.
DOI: 10.17188/1718836
title: Materials Data on Se2N3O8 by Materials Project

description: (N2)3(SeO4)4 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three ammonia molecules and two SeO4 clusters. In each SeO4 cluster, Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1718837
title: Materials Data on Li3Eu2(BO3)3 by Materials Project

description: Li3Eu2(BO3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.65 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (2.00 Å) Li–O bond length. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.14–2.59 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.14–2.68 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Eu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Eu3+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Eu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one Eu3+, and one B3+ atom to form distorted corner-sharing OLi2EuB tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Eu3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Eu3+ atoms.
DOI: 10.17188/1718838
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five equivalent Si4- atoms to form MgSi5 trigonal bipyramids that share corners with twelve equivalent MgSi6 octahedra, corners with eight equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi5 trigonal bipyramids, and faces with six equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent Si4- atoms to form distorted MgSi6 octahedra that share corners with twelve equivalent MgSi6 octahedra, corners with twelve equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi6 octahedra, faces with two equivalent MgSi6 octahedra, and faces with six equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mg–Si bond distances ranging from 2.98–3.19 Å. Si4- is bonded in a 3-coordinate geometry to eleven Mg2+ atoms.
DOI: 10.17188/1718839
title: Materials Data on Cd3FeSe4 by Materials Project

description: Cd3FeSe4 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.48–2.56 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.69 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine CdSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.67–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Fe2+ and one Cd2+ atom to form corner-sharing SeCdFe3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Fe tetrahedra.
DOI: 10.17188/1718840
title: Materials Data on Cs2VF6 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: 10.17188/1718841
title: Materials Data on Dy2Mn2O7 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: 10.17188/1718842
title: Materials Data on YSn3 by Materials Project

description: YSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to fourteen Sn atoms. There are eight shorter (3.31 Å) and six longer (3.82 Å) Y–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Sn atoms.
DOI: 10.17188/1718845
title: Materials Data on BaSrCaMg(SiO4)2 by Materials Project

description: BaSrCaMg(SiO4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.19 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.80 Å. Ca2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, two equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Sr2+, one Ca2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1718846
title: Materials Data on KZnAs3F18 by Materials Project

description: KZnAs3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.31 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are two shorter (2.05 Å) and four longer (2.06 Å) Zn–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1718847
title: Materials Data on Ta4Co2N by Materials Project

description: Ta4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.49 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.79 Å) and two longer (3.00 Å) Ta–Co bond lengths. Both Ta–N bond lengths are 2.17 Å. Co is bonded in a 12-coordinate geometry to nine Ta and three equivalent Co atoms. All Co–Co bond lengths are 2.63 Å. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1718848
title: Materials Data on Hf2CoOs by Materials Project

description: Hf2OsCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms. All Hf–Os bond lengths are 2.79 Å. All Hf–Co bond lengths are 2.79 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1718849
title: Materials Data on Ba4Ge2Pb(Se4Br)2 by Materials Project

description: Ba4Ge2PbSe8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.60 Å. There are one shorter (3.45 Å) and one longer (3.54 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent Br1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.68 Å. There are one shorter (3.42 Å) and one longer (3.54 Å) Ba–Br bond lengths. Pb2+ is bonded to five Se2- and one Br1- atom to form distorted PbSe5Br octahedra that share corners with three equivalent GeSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are a spread of Pb–Se bond distances ranging from 2.91–3.17 Å. The Pb–Br bond length is 3.08 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one PbSe5Br octahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent PbSe5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1718850
title: Materials Data on Li2VO2F 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: 10.17188/1718851
title: Materials Data on Hf4FeS8 by Materials Project

description: Hf4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six HfS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.57 Å. In the second Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.58 Å. Fe is bonded to six S atoms to form FeS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.49 Å) and two longer (2.51 Å) Fe–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom. In the second S site, S is bonded in a distorted T-shaped geometry to three Hf atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom.
DOI: 10.17188/1718853
title: Materials Data on ZnOs3 by Materials Project

description: Os3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os+0.67- is bonded to eight equivalent Os+0.67- and four equivalent Zn2+ atoms to form distorted OsZn4Os8 cuboctahedra that share corners with four equivalent ZnOs12 cuboctahedra, corners with fourteen equivalent OsZn4Os8 cuboctahedra, edges with six equivalent ZnOs12 cuboctahedra, edges with twelve equivalent OsZn4Os8 cuboctahedra, faces with four equivalent ZnOs12 cuboctahedra, and faces with sixteen equivalent OsZn4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.67–2.82 Å. There are two shorter (2.67 Å) and two longer (2.75 Å) Os–Zn bond lengths. Zn2+ is bonded to twelve equivalent Os+0.67- atoms to form ZnOs12 cuboctahedra that share corners with six equivalent ZnOs12 cuboctahedra, corners with twelve equivalent OsZn4Os8 cuboctahedra, edges with eighteen equivalent OsZn4Os8 cuboctahedra, faces with eight equivalent ZnOs12 cuboctahedra, and faces with twelve equivalent OsZn4Os8 cuboctahedra.