cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284626
title: Materials Data on Lu4V4O13 (SG:216) 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: 10.17188/1284627
title: Materials Data on V5CoO15 (SG:5) 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: 10.17188/1284628
title: Materials Data on Co(IO3)2 (SG:1) 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: 10.17188/1284629
title: Materials Data on Pr2Mo15O28 (SG:1) 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: 10.17188/1284630
title: Materials Data on Li3Mn2O4 by Materials Project

description: Li3Mn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Li1+ and four O2- atoms to form LiLi2O4 tetrahedra that share corners with twelve MnO6 octahedra, corners with two equivalent LiLi2O4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Li–Li bond lengths are 1.87 Å. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six MnO6 octahedra, and faces with two equivalent LiLi2O4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.20–2.27 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are four shorter (2.06 Å) and two longer (2.39 Å) Li–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiLi2O4 tetrahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent LiLi2O4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.99–2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms.
DOI: 10.17188/1284631
title: Materials Data on MnFeO3 (SG:73) 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: 10.17188/1284632
title: Materials Data on Mn2Sb by Materials Project

description: Mn2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six equivalent Sb atoms. There are two shorter (2.75 Å) and six longer (2.95 Å) Mn–Mn bond lengths. All Mn–Sb bond lengths are 2.95 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five equivalent Sb atoms to form a mixture of corner and face-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.61 Å) and two longer (2.75 Å) Mn–Sb bond lengths. Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.
DOI: 10.17188/1284633
title: Materials Data on CaGa by Materials Project

description: CaGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.15–3.30 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1284634
title: Materials Data on As2PdO6 by Materials Project

description: PdAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Pd–O bond lengths are 2.27 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent PdO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent As5+ atoms.
DOI: 10.17188/1284635
title: Materials Data on Sm(BC)2 by Materials Project

description: SmB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Sm–C bond lengths are 2.75 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Sm2+ and three equivalent B3+ atoms.
DOI: 10.17188/1284636
title: Materials Data on Tb2C by Materials Project

description: Tb2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tb2C sheets oriented in the (0, 0, 1) direction. Tb is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Tb–C bond lengths are 2.49 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra.
DOI: 10.17188/1284637
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.84 Å) and six longer (2.96 Å) K–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom.
DOI: 10.17188/1284638
title: Materials Data on Ca(PPd)2 by Materials Project

description: Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.15 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.49 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.18 Å.
DOI: 10.17188/1284639
title: Materials Data on NpO by Materials Project

description: NpO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.43 Å. O is bonded to six equivalent Np atoms to form a mixture of edge and corner-sharing ONp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1284640
title: Materials Data on Pr3Tl by Materials Project

description: Pr3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Tl atoms to form distorted PrPr8Tl4 cuboctahedra that share corners with twelve equivalent PrPr8Tl4 cuboctahedra, edges with eight equivalent TlPr12 cuboctahedra, edges with sixteen equivalent PrPr8Tl4 cuboctahedra, faces with four equivalent TlPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Tl4 cuboctahedra. All Pr–Pr bond lengths are 3.56 Å. All Pr–Tl bond lengths are 3.56 Å. Tl is bonded to twelve equivalent Pr atoms to form TlPr12 cuboctahedra that share corners with twelve equivalent TlPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Tl4 cuboctahedra, faces with six equivalent TlPr12 cuboctahedra, and faces with twelve equivalent PrPr8Tl4 cuboctahedra.
DOI: 10.17188/1284642
title: Materials Data on VP2C4N3(ClF6)2 (SG:15) 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: 10.17188/1284644
title: Materials Data on MnN by Materials Project

description: MnN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing MnN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–N bond lengths are 2.07 Å. N3- is bonded to six equivalent Mn3+ atoms to form a mixture of corner and edge-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1284649
title: Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

description: Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1284654
title: Materials Data on Ba4Sm7Si12BN27 by Materials Project

description: Ba4Sm7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.96- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N+2.96- atoms. There are six shorter (3.19 Å) and six longer (3.23 Å) Ba–N bond lengths. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.99 Å. In the third Sm3+ site, Sm3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All Sm–N bond lengths are 2.36 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. In the third Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are seven inequivalent N+2.96- sites. In the first N+2.96- site, N+2.96- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the second N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sm3+, and two Si4+ atoms. In the third N+2.96- site, N+2.96- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two Ba2+, two Sm3+, and two Si4+ atoms. In the fifth N+2.96- site, N+2.96- is bonded in a distorted bent 150 degrees geometry to one Ba2+, two equivalent Sm3+, and two Si4+ atoms. In the sixth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sm3+, and two equivalent Si4+ atoms. In the seventh N+2.96- site, N+2.96- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one B3+ atom.
DOI: 10.17188/1284661
title: Materials Data on ZnRh by Materials Project

description: RhZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Rh–Zn bond lengths are 2.62 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1284662
title: Materials Data on NaLi2Al3(SiO4)3 by Materials Project

description: NaLi2Al3(SiO4)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.97 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.82 Å. 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 two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1284663
title: Materials Data on Sr2CrClO4 by Materials Project

description: Sr2(CrO4)Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.73 Å. There are one shorter (2.98 Å) and one longer (3.17 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.66 Å. Both Sr–Cl bond lengths are 3.09 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1284664
title: Materials Data on Sr(BIr)2 by Materials Project

description: Sr(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.10 Å) and four longer (3.36 Å) Sr–Ir bond lengths. There are two shorter (3.09 Å) and four longer (3.18 Å) Sr–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.17 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.
DOI: 10.17188/1284665
title: Materials Data on VSe2 by Materials Project

description: VSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one VSe2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent Se2- atoms to form edge-sharing VSe6 octahedra. All V–Se bond lengths are 2.50 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms.
DOI: 10.17188/1284666
title: Materials Data on U2IrC2 by Materials Project

description: U2IrC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to five equivalent C atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.48 Å) U–C bond lengths. Ir is bonded in a linear geometry to two equivalent C atoms. Both Ir–C bond lengths are 2.13 Å. C is bonded to five equivalent U and one Ir atom to form a mixture of edge and corner-sharing CU5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1284671
title: Materials Data on Y2Si3N4O3 by Materials Project

description: Y2Si3O3N4 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.40 Å) and two longer (2.70 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.70 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms.
DOI: 10.17188/1284672
title: Materials Data on Ho2CdS4 by Materials Project

description: CdHo2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent HoS6 octahedra. All Ho–S bond lengths are 2.73 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.59 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom.