cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663550
title: Materials Data on Sr2La2MgMnO8 by Materials Project

description: Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn4+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1663552
title: Materials Data on La2CdP2O by Materials Project

description: La2CdP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CdP2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The La–P bond length is 2.89 Å. The La–O bond length is 2.11 Å. Cd2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cd–P bond lengths are 2.41 Å. P3- is bonded in a linear geometry to one La3+ and one Cd2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1663553
title: Materials Data on U2Re3Si5 by Materials Project

description: U2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.54 Å. In the second Re+3.33+ site, Re+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U5+, four Re+3.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent U5+, three Re+3.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, four equivalent Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1663554
title: Materials Data on H9C2N11O2 by Materials Project

description: CN6H9CN5O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 5-nitro-2h-tetrazole molecules and four dihydrazinylmethylhydrazine molecules.
DOI: 10.17188/1663556
title: Materials Data on HfScAu2 by Materials Project

description: ScHfAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfAu2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.63 Å. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.64 Å. Au is bonded in a linear geometry to one Sc and one Hf atom.
DOI: 10.17188/1663557
title: Materials Data on Sr4Cd11 by Materials Project

description: Sr4Cd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to eight Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.23–3.85 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sr atoms. In the second Cd site, Cd is bonded in a distorted hexagonal planar geometry to two equivalent Sr and four equivalent Cd atoms. All Cd–Cd bond lengths are 2.90 Å. In the third Cd site, Cd is bonded in a 1-coordinate geometry to three equivalent Sr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.33 Å.
DOI: 10.17188/1663558
title: Materials Data on Ba4NaAl2B8(ClO6)3 by Materials Project

description: NaBa4Al2B8O18Cl3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.59 Å. The Na–Cl bond length is 2.68 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaClO4 square pyramid. There are a spread of B–O bond distances ranging from 1.44–1.53 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 1.36–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and four equivalent Ba2+ atoms.
DOI: 10.17188/1663559
title: Materials Data on LiMnCo3O8 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: 10.17188/1663560
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1663562
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 3.15 Å. There are one shorter (2.43 Å) and one longer (2.59 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.68 Å) and one longer (2.76 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.04 Å. The Li–S bond length is 2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.63 Å) and one longer (2.65 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.60 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.01 Å. The Li–S bond length is 2.57 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.83 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.69 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1663563
title: Materials Data on SrLaMg6 by Materials Project

description: SrMg6La crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent La atoms to form SrLa2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrLa2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent LaSr2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.33–3.59 Å. Both Sr–La bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. There are one shorter (3.27 Å) and one longer (3.58 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaSr2Mg10 cuboctahedra, corners with six equivalent MgLa2Mg10 cuboctahedra, edges with two equivalent LaSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent SrLa2Mg10 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.59 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr, six Mg, and two equivalent La atoms. There are one shorter (3.38 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrLa2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent LaSr2Mg10 cuboctahedra. La is bonded to two equivalent Sr and ten Mg atoms to form LaSr2Mg10 cuboctahedra that share corners with four equivalent MgLa2Mg10 cuboctahedra, corners with six equivalent LaSr2Mg10 cuboctahedra, edges with two equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra.
DOI: 10.17188/1663564
title: Materials Data on LiMnF3 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: 10.17188/1663565
title: Materials Data on LiNd(PN2)4 by Materials Project

description: LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two P5+ atoms.
DOI: 10.17188/1663566
title: Materials Data on Li2FeTeO6 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: 10.17188/1663567
title: Materials Data on SmGa2Co3 by Materials Project

description: SmCo3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a hexagonal planar geometry to six Co and twelve Ga atoms. There are two shorter (2.87 Å) and four longer (2.88 Å) Sm–Co bond lengths. All Sm–Ga bond lengths are 3.44 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Sm–Co bond distances ranging from 3.04–3.25 Å. There are two shorter (3.10 Å) and four longer (3.11 Å) Sm–Ga bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ga atoms to form a mixture of face and corner-sharing CoSm4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. All Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded to four equivalent Sm, four Co, and four equivalent Ga atoms to form a mixture of face and corner-sharing CoSm4Ga4Co4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to three Sm, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.43 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to three Sm, two Co, and four 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 12-coordinate geometry to four Sm, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Sm, six Co, and two Ga atoms. The Ga–Ga bond length is 2.85 Å.
DOI: 10.17188/1663568
title: Materials Data on CeTl by Materials Project

description: CeTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ce–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1663570
title: Materials Data on Nb3(Cl3O4)2 by Materials Project

description: (Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.09 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Nb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Nb atom.
DOI: 10.17188/1663571
title: Materials Data on Nd12InCo6 by Materials Project

description: Nd12Co6In crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to three equivalent Co and one In atom. There are one shorter (2.78 Å) and two longer (2.96 Å) Nd–Co bond lengths. The Nd–In bond length is 3.63 Å. Co is bonded in a 2-coordinate geometry to six equivalent Nd and one Co atom. The Co–Co bond length is 2.22 Å. In is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1663572
title: Materials Data on MoWO6 by Materials Project

description: WMoO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.76–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom.
DOI: 10.17188/1663573
title: Materials Data on Cd2SeS by Materials Project

description: Cd2SeS is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing CdSe3S tetrahedra. All Cd–Se bond lengths are 2.66 Å. The Cd–S bond length is 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing CdSeS3 tetrahedra. The Cd–Se bond length is 2.69 Å. All Cd–S bond lengths are 2.60 Å. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.