cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202081
title: Materials Data on AsClF8 by Materials Project

description: AsClF8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AsClF8 ribbons oriented in the (0, 0, 1) direction. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.61 Å) and two longer (2.22 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a distorted single-bond geometry to one As and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1202082
title: Materials Data on NbAlO4 by Materials Project

description: AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Nb5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONbAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Al3+ atom.
DOI: 10.17188/1202083
title: Materials Data on Ge2S3I2 by Materials Project

description: Ge2S3I2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two Ge2S3I2 clusters. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. The Ge–I bond length is 2.53 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. All Ge–S bond lengths are 2.25 Å. The Ge–I bond length is 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1202084
title: Materials Data on LaCl by Materials Project

description: LaCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six LaCl sheets oriented in the (0, 0, 1) direction. La is bonded in a distorted T-shaped geometry to three equivalent Cl atoms. All La–Cl bond lengths are 2.93 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent La atoms.
DOI: 10.17188/1202085
title: Materials Data on AuSe by Materials Project

description: AuSe crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AuSe sheets oriented in the (1, 0, 0) direction. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Au–Se bond lengths are 2.53 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Au–Se bond lengths are 2.44 Å. Se2- is bonded in a 3-coordinate geometry to three Au2+ atoms.
DOI: 10.17188/1202086
title: Materials Data on Li7Si2 by Materials Project

description: Li7Si2 is zeta silver zinc-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four equivalent Si atoms. Both Li–Li bond lengths are 2.95 Å. All Li–Si bond lengths are 2.57 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are two shorter (2.36 Å) and six longer (2.65 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to five Li and three Si atoms. There are a spread of Li–Li bond distances ranging from 2.38–2.78 Å. There are one shorter (2.53 Å) and two longer (2.66 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to two Li and four Si atoms. The Li–Li bond length is 2.73 Å. There are a spread of Li–Si bond distances ranging from 2.70–2.91 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to seven Li and three Si atoms. There are two shorter (2.70 Å) and two longer (2.88 Å) Li–Li bond lengths. There are one shorter (2.67 Å) and two longer (2.73 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 2-coordinate geometry to three Li and four Si atoms. The Li–Li bond length is 2.49 Å. There are a spread of Li–Si bond distances ranging from 2.65–2.97 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to four Li and two equivalent Si atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Li–Li bond lengths. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.82–2.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to twelve Li atoms. In the second Si site, Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1202087
title: Materials Data on Rb2SnO2 by Materials Project

description: Rb2SnO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.89 Å. In the second Rb1+ site, Rb1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–2.99 Å. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.03 Å) and two longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ORb5Sn octahedra. The corner-sharing octahedra tilt angles range from 7–11°.
DOI: 10.17188/1202088
title: Materials Data on Li9Ge4 by Materials Project

description: Li9Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li9Ge4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Ge atoms. Both Li–Li bond lengths are 2.80 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Ge atoms. The Li–Li bond length is 2.73 Å. There are one shorter (2.72 Å) and two longer (2.73 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Ge atoms. There are a spread of Li–Li bond distances ranging from 2.72–2.81 Å. There are a spread of Li–Ge bond distances ranging from 3.03–3.23 Å. In the fourth Li site, Li is bonded to three equivalent Li and four Ge atoms to form distorted edge-sharing LiLi3Ge4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.52–2.75 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li and four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to ten Li atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to ten Li and one Ge atom. The Ge–Ge bond length is 2.41 Å.
DOI: 10.17188/1202089
title: Materials Data on CdBr2 by Materials Project

description: CdBr2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two CdBr2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent Br1- atoms to form edge-sharing CdBr6 octahedra. All Cd–Br bond lengths are 2.83 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1202090
title: Materials Data on AlICl6 by Materials Project

description: ICl2AlCl4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ICl2AlCl4 ribbons oriented in the (1, 0, 0) direction. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.12 Å) and two longer (2.22 Å) Al–Cl bond lengths. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.36–2.86 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Al and one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Al and one I atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1202091
title: Materials Data on Na2SbF5 by Materials Project

description: Na2SbF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent SbF5 square pyramids, and edges with two equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–F bond distances ranging from 2.30–2.46 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–F bond distances ranging from 2.02–2.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra.
DOI: 10.17188/1202092
title: Materials Data on Tl6SI4 by Materials Project

description: Tl6SI4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and four equivalent I1- atoms. The Tl–S bond length is 3.02 Å. There are two shorter (3.55 Å) and two longer (3.58 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent I1- atoms to form distorted corner-sharing TlSI4 square pyramids. The Tl–S bond length is 2.91 Å. All Tl–I bond lengths are 3.56 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.
DOI: 10.17188/1202094
title: Materials Data on Fe5C2 by Materials Project

description: Fe5C2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.22 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.94–2.23 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.94–2.26 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.94–2.27 Å. In the ninth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the third C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1202095
title: Materials Data on AgClO3 by Materials Project

description: AgClO3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.75 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a distorted trigonal pyramidal geometry to four equivalent O atoms. All Ag–O bond lengths are 2.41 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1202096
title: Materials Data on Pb2ClO2 by Materials Project

description: (PbO)4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, Pb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Pb–O bond lengths are 2.35 Å. O is bonded to four equivalent Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1202097
title: Materials Data on W2N by Materials Project

description: W2N crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three W2N sheets oriented in the (0, 0, 1) direction. there are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three equivalent N atoms. All W–N bond lengths are 2.10 Å. In the second W site, W is bonded in a single-bond geometry to one N atom. The W–N bond length is 1.97 Å. N is bonded in a rectangular see-saw-like geometry to four W atoms.
DOI: 10.17188/1202098
title: Materials Data on TlAgSe2 by Materials Project

description: AgTlSe2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to one Tl3+ and four Se2- atoms. The Ag–Tl bond length is 3.05 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Ag–Se bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a trigonal planar geometry to three equivalent Ag1+ atoms. In the second Tl3+ site, Tl3+ is bonded to six Se2- atoms to form distorted face-sharing TlSe6 pentagonal pyramids. There are three shorter (3.02 Å) and three longer (3.03 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Tl3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1202099
title: Materials Data on BiO by Materials Project

description: BiO is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Bi2+ is bonded to four equivalent O2- atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.44 Å) Bi–O bond lengths. O2- is bonded to four equivalent Bi2+ atoms to form corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1202100
title: Materials Data on Sn(SbTe2)2 by Materials Project

description: SnSb2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnSb2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.17 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.03 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSn3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202101
title: Materials Data on Ge(BiTe2)2 by Materials Project

description: GeBi2Te4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three GeBi2Te4 sheets oriented in the (0, 0, 1) direction. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ge–Te bond lengths are 3.04 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.08 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202102
title: Materials Data on Si2H6O by Materials Project

description: Si2H6O is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four disiloxane molecules. there are two inequivalent Si sites. In the first Si site, Si is bonded to three H+0.33+ and one O2- atom to form corner-sharing SiH3O tetrahedra. All Si–H bond lengths are 1.49 Å. The Si–O bond length is 1.66 Å. In the second Si site, Si is bonded to three H+0.33+ and one O2- atom to form corner-sharing SiH3O tetrahedra. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. The Si–O bond length is 1.65 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. O2- is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1202103
title: Materials Data on ZrC by Materials Project

description: ZrC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.36 Å. C4- is bonded to six equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202104
title: Materials Data on SNCl by Materials Project

description: NSCl is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two NSCl clusters. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 2.18 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1202105
title: Materials Data on Mo2N by Materials Project

description: Mo2N is Anatase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded in a T-shaped geometry to three equivalent N atoms. There are one shorter (2.10 Å) and two longer (2.13 Å) Mo–N bond lengths. N is bonded to six equivalent Mo atoms to form a mixture of edge and corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 4°.