cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276083
title: Materials Data on ErMn2 by Materials Project

description: ErMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Mn atoms. All Er–Er bond lengths are 3.11 Å. All Er–Mn bond lengths are 2.98 Å. Mn is bonded to six equivalent Er and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.54 Å.
DOI: 10.17188/1276084
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of seven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276085
title: Materials Data on BaAlSiH by Materials Project

description: BaAlSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ba–Si bond lengths are 3.47 Å. All Ba–H bond lengths are 2.60 Å. Al3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Al–Si bond lengths are 2.54 Å. The Al–H bond length is 1.74 Å. Si4- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent Al3+ atoms. H1- is bonded to three equivalent Ba2+ and one Al3+ atom to form corner-sharing HBa3Al tetrahedra.
DOI: 10.17188/1276086
title: Materials Data on Th7Ir3 by Materials Project

description: Th7Ir3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Ir atoms. Both Th–Ir bond lengths are 2.90 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Th–Ir bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Th–Ir bond lengths are 3.01 Å. Ir is bonded in a 6-coordinate geometry to six Th atoms.
DOI: 10.17188/1276087
title: Materials Data on Na7Ga13 (SG:166) 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: 10.17188/1276088
title: Materials Data on FeCl2 by Materials Project

description: FeCl2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeCl2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent Cl1- atoms to form edge-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1276089
title: Materials Data on Lu(FeSi)2 by Materials Project

description: LuFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.04 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1276090
title: Materials Data on Pr7Al7Co6 by Materials Project

description: Pr7Co6Al7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pr–Al bond lengths are 3.18 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six Co and five Al atoms. There are two shorter (2.97 Å) and four longer (3.07 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.03–3.34 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to four Co and six Al atoms. There are a spread of Pr–Co bond distances ranging from 2.65–3.14 Å. There are a spread of Pr–Al bond distances ranging from 3.15–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Pr, one Co, and four Al atoms. The Co–Co bond length is 2.43 Å. There are two shorter (2.50 Å) and two longer (2.68 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Pr and three Al atoms. There are two shorter (2.54 Å) and one longer (2.80 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and four equivalent Co atoms to form distorted AlPr4Co4 cuboctahedra that share corners with eight equivalent AlPr5Al2Co5 cuboctahedra and faces with two equivalent AlPr4Co4 cuboctahedra. In the second Al site, Al is bonded to five Pr, five Co, and two equivalent Al atoms to form distorted AlPr5Al2Co5 cuboctahedra that share corners with four equivalent AlPr4Co4 cuboctahedra and faces with two equivalent AlPr5Al2Co5 cuboctahedra. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to seven Pr, two equivalent Co, and one Al atom.
DOI: 10.17188/1276091
title: Materials Data on CsAgBr2 by Materials Project

description: CsAgBr2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–4.07 Å. Ag1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are one shorter (2.66 Å) and four longer (2.88 Å) Ag–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Ag1+ atoms. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing BrCs5Ag octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1276092
title: Materials Data on TlI by Materials Project

description: TlI is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.57 Å. I1- is bonded to six equivalent Tl1+ atoms to form a mixture of edge and corner-sharing ITl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276093
title: Materials Data on In5AgSe8 by Materials Project

description: AgIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms.
DOI: 10.17188/1276094
title: Materials Data on Er4InRh by Materials Project

description: Er4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Er–Rh bond lengths are 2.80 Å. Both Er–In bond lengths are 3.47 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Er–Rh bond lengths are 3.45 Å. Both Er–In bond lengths are 3.21 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Er–Rh bond lengths are 2.81 Å. All Er–In bond lengths are 3.41 Å. Rh is bonded in a 6-coordinate geometry to nine Er atoms. In is bonded in a 12-coordinate geometry to nine Er and three equivalent In atoms. All In–In bond lengths are 3.17 Å.
DOI: 10.17188/1276095
title: Materials Data on Li2Nd2Si3 by Materials Project

description: Nd2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Nd and four Si atoms to form a mixture of distorted edge, face, and corner-sharing LiNd3Si4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.12 Å) Li–Nd bond lengths. There are a spread of Li–Si bond distances ranging from 2.59–2.72 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.12 Å) and two longer (3.16 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.11–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Nd atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths.
DOI: 10.17188/1276096
title: Materials Data on FeI2 by Materials Project

description: FeI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeI2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent I1- atoms to form edge-sharing FeI6 octahedra. All Fe–I bond lengths are 2.83 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1276098
title: Materials Data on Cs2KScCl6 by Materials Project

description: Cs2KScCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.04 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Sc3+ atom.
DOI: 10.17188/1276100
title: Materials Data on Ti2BRh6 by Materials Project

description: Ti2Rh6B crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Rh atoms to form TiRh12 cuboctahedra that share corners with twelve equivalent TiRh12 cuboctahedra, faces with six equivalent TiRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. All Ti–Rh bond lengths are 2.80 Å. Rh is bonded in a 1-coordinate geometry to four equivalent Ti and one B atom. The Rh–B bond length is 2.04 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share faces with eight equivalent TiRh12 cuboctahedra.
DOI: 10.17188/1276101
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1276102
title: Materials Data on Se2NCl3 by Materials Project

description: N2(Se2Cl3)2 is alpha carbon monoxide structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four Se2Cl3 clusters. In each Se2Cl3 cluster, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.70 Å) Se–Cl bond lengths. In the second Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.25 Å) and one longer (2.64 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.
DOI: 10.17188/1276103
title: Materials Data on La3BCCl3 by Materials Project

description: La3BCCl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) La–B bond lengths. Both La–C bond lengths are 2.65 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.13 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) La–B bond lengths. Both La–C bond lengths are 2.61 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.46 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.42 Å. B3- is bonded in a single-bond geometry to six La3+ and one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded to five La3+ and one B3- atom to form distorted edge-sharing CLa5B octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1276104
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of seven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276105
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one TiCl3 ribbon oriented in the (0, 0, 1) direction. Ti3+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1276106
title: Materials Data on Sm3Te4 by Materials Project

description: Sm3Te4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.67+ is bonded to eight equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing SmTe8 hexagonal bipyramids. There are four shorter (3.17 Å) and four longer (3.38 Å) Sm–Te bond lengths. Te2- is bonded to six equivalent Sm+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing TeSm6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.17188/1276107
title: Materials Data on SnICl by Materials Project

description: SnICl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnICl ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to two equivalent I1- and three equivalent Cl1- atoms to form distorted edge-sharing SnI2Cl3 square pyramids. Both Sn–I bond lengths are 3.09 Å. There are one shorter (2.63 Å) and two longer (3.04 Å) Sn–Cl bond lengths. I1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.
DOI: 10.6084/m9.figshare.13661315.v1
title: Acoustic diversity dataset

description: Dataset and code for "<i>A machine learning approach for classifying and quantifying acoustic diversity</i>"<br><b></b>
DOI: 10.17188/1276108
title: Materials Data on Hf(SiNi)2 by Materials Project

description: Hf(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Hf–Si bond lengths are 2.89 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1276109
title: Materials Data on Tb2Fe17 by Materials Project

description: Tb2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.77 Å. In the third Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.
DOI: 10.17188/1276110
title: Materials Data on Cs2Zr7CI18 by Materials Project

description: Cs2Zr7I18C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with three equivalent ZrI6 octahedra and edges with three equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cs–I bond distances ranging from 4.15–4.33 Å. There are two inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 1-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.29 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.47 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.90 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.86+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.86+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.86+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and two Zr+2.86+ atoms.
DOI: 10.17188/1276111
title: Materials Data on Sr11Al4Sn3 by Materials Project

description: Sr11Al4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Sn atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Sn bond lengths are 3.54 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Al, and two equivalent Sn atoms. The Sr–Sr bond length is 4.13 Å. Both Sr–Al bond lengths are 3.46 Å. Both Sr–Sn bond lengths are 3.54 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.79 Å. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1276112
title: Materials Data on Tl2Pt by Materials Project

description: PtTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pt2- is bonded in a 10-coordinate geometry to two equivalent Pt2- and eight equivalent Tl1+ atoms. Both Pt–Pt bond lengths are 2.84 Å. All Pt–Tl bond lengths are 3.00 Å. Tl1+ is bonded in a 4-coordinate geometry to four equivalent Pt2- atoms.
DOI: 10.17188/1276113
title: Materials Data on Ca3(GaN2)2 by Materials Project

description: Ca3(GaN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent GaN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent GaN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 13–63°. There are a spread of Ca–N bond distances ranging from 2.42–2.95 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent GaN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent GaN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Ca–N bond distances ranging from 2.43–2.62 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent GaN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–81°. There are a spread of Ga–N bond distances ranging from 1.97–2.07 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Ga3+ atoms.