cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713603
title: Materials Data on Zn2AsO5 by Materials Project

description: Zn2AsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.25 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms.
DOI: 10.17188/1713604
title: Materials Data on Li7Mn16O32 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: 10.17188/1713605
title: Materials Data on SrEuTe2 by Materials Project

description: SrEuTe2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.51 Å. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Eu–Te bond lengths are 3.49 Å. Te2- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Eu2+ atoms.
DOI: 10.17188/1713607
title: Materials Data on Nd5Co19 by Materials Project

description: Co19Nd5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.91–3.27 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.21 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nd and six equivalent Co atoms to form CoNd6Co6 cuboctahedra that share corners with twelve equivalent CoNd5Co7 cuboctahedra, edges with six equivalent CoNd6Co6 cuboctahedra, and faces with eighteen equivalent CoNd5Co7 cuboctahedra. All Co–Co bond lengths are 2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.43 Å) and three longer (2.49 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Nd and seven Co atoms to form distorted CoNd5Co7 cuboctahedra that share corners with seventeen CoNd6Co6 cuboctahedra, edges with eight CoNd5Co7 cuboctahedra, and faces with fourteen CoNd6Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Nd and eight Co atoms to form a mixture of corner, edge, and face-sharing CoNd4Co8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Co–Co bond lengths.
DOI: 10.17188/1713608
title: Materials Data on SrOsO2 by Materials Project

description: SrOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Sr–O bond lengths. Os2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Os–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Os2+ atoms.
DOI: 10.17188/1713609
title: Materials Data on Er2MgS4 by Materials Project

description: MgEr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four ErS6 octahedra, edges with four ErS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–S bond distances ranging from 2.58–2.66 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six ErS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Er–S bond distances ranging from 2.68–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four ErS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SEr2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form SEr3Mg2 square pyramids that share corners with two equivalent SEr2Mg3 square pyramids and edges with five SEr3Mg2 square pyramids.
DOI: 10.17188/1713611
title: Materials Data on SbC6S2F19 by Materials Project

description: C2SbS2F7(CF3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two C2SbS2F7 ribbons oriented in the (0, 0, 1) direction. In each C2SbS2F7 ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) C–S bond length. In the second C4+ site, C4+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) C–S bond length. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two C4+ and one F1- atom. The S–F bond length is 1.57 Å. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to two C4+ and two F1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) S–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom.
DOI: 10.17188/1713612
title: Materials Data on Sr2CrMoO6 by Materials Project

description: Sr2CrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.82 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.99 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Cr2+ atom.
DOI: 10.17188/1713613
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1713614
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: 10.17188/1713615
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.82 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.39 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.
DOI: 10.17188/1713616
title: Materials Data on Zr6Ga16Rh7 by Materials Project

description: Zr6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Ga atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.81 Å) and four longer (3.12 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing RhZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Rh atoms.
DOI: 10.17188/1713617
title: Materials Data on SrRuO3 by Materials Project

description: SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RuO2 sheets oriented in the (0, 0, 1) direction and two SrO sheets oriented in the (0, 0, 1) direction. In each RuO2 sheet, Ru4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ru–O bond length. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In each SrO sheet, Sr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.61 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1713619
title: Materials Data on Al4(FeO4)3 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: 10.17188/1713620
title: Materials Data on Li4MnSn2Se7 by Materials Project

description: Li4MnSn2Se7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the third Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.62 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight LiSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.56 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.64 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the second Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Li1+ and two Sn4+ atoms to form corner-sharing SeLi2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra.
DOI: 10.17188/1713621
title: Materials Data on Co4CN4 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: 10.17188/1713622
title: Materials Data on MoSeS by Materials Project

description: MoSSe is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoSSe sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form distorted edge-sharing MoSe3S3 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. All Mo–S bond lengths are 2.43 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1713623
title: Materials Data on Nd2Mo4O15 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: 10.17188/1713624
title: Materials Data on Li2Si3NiO8 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: 10.17188/1713625
title: Materials Data on Ti3NbV2(PO4)6 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: 10.17188/1713626
title: Materials Data on HgSbOF8 by Materials Project

description: HgSbOF8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgSbOF8 sheet oriented in the (0, 0, 1) direction. Hg is bonded in a 6-coordinate geometry to one Hg, one O, and four F atoms. The Hg–Hg bond length is 2.63 Å. The Hg–O bond length is 2.67 Å. There are a spread of Hg–F bond distances ranging from 2.67–2.73 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. O is bonded in a distorted water-like geometry to one Hg and two F atoms. Both O–F bond lengths are 1.43 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one O atom. In the eighth F site, F is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1713627
title: Materials Data on Y2MgSe4 by Materials Project

description: MgY2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.74 Å) and four longer (3.31 Å) Mg–Se bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.83–3.28 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Y3+ atoms.
DOI: 10.17188/1713628
title: Materials Data on Lu5Ir3 by Materials Project

description: Lu5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Lu–Ir bond lengths are 2.94 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.81–3.23 Å. Ir is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1713629
title: Materials Data on CaZn2(H5O4)2 by Materials Project

description: CaZn2(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent ZnO4 tetrahedra. There are four shorter (2.38 Å) and two longer (2.39 Å) Ca–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Zn2+, and one H1+ atom.
DOI: 10.17188/1713630
title: Materials Data on MoSCl by Materials Project

description: MoSCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form distorted edge-sharing MoS3Cl3 octahedra. All Mo–S bond lengths are 2.35 Å. All Mo–Cl bond lengths are 2.65 Å. S2- is bonded in a 12-coordinate geometry to three equivalent Mo3+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo3+ atoms.