cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316747
title: Materials Data on CeAgAs2 by Materials Project

description: CeAgAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.07 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.07 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and three longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and three longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent As2- atoms. There are a spread of As–As bond distances ranging from 2.86–2.92 Å.
DOI: 10.17188/1316748
title: Materials Data on CoSn3 by Materials Project

description: CoSn3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight Sn atoms. The Co–Co bond length is 2.72 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Co and three Sn atoms. There are one shorter (2.93 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.27 Å.
DOI: 10.17188/1316749
title: Materials Data on H2C by Materials Project

description: CH2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methane molecules. C2- is bonded in a distorted water-like geometry to two equivalent H1+ atoms. Both C–H bond lengths are 1.10 Å. H1+ is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1316750
title: Materials Data on Ba3Ge4 by Materials Project

description: Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.55 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are six shorter (3.42 Å) and two longer (3.63 Å) Ba–Ge bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.65 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.69 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.57–3.71 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.63 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms.
DOI: 10.17188/1316751
title: Materials Data on AlAg2 by Materials Project

description: Ag2Al crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag is bonded to seven equivalent Ag and five equivalent Al atoms to form distorted AgAl5Ag7 cuboctahedra that share corners with nine equivalent AgAl5Ag7 cuboctahedra, corners with nine equivalent AlAl2Ag10 cuboctahedra, edges with four equivalent AlAl2Ag10 cuboctahedra, edges with fourteen equivalent AgAl5Ag7 cuboctahedra, faces with seven equivalent AlAl2Ag10 cuboctahedra, and faces with thirteen equivalent AgAl5Ag7 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.84–3.00 Å. There are a spread of Ag–Al bond distances ranging from 2.79–3.01 Å. Al is bonded to ten equivalent Ag and two equivalent Al atoms to form distorted AlAl2Ag10 cuboctahedra that share corners with eighteen equivalent AgAl5Ag7 cuboctahedra, edges with eight equivalent AgAl5Ag7 cuboctahedra, edges with ten equivalent AlAl2Ag10 cuboctahedra, faces with six equivalent AlAl2Ag10 cuboctahedra, and faces with fourteen equivalent AgAl5Ag7 cuboctahedra. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1316752
title: Materials Data on Al2Cu by Materials Project

description: Al2Cu is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.50 Å. Al is bonded to four equivalent Cu atoms to form a mixture of corner and edge-sharing AlCu4 tetrahedra.
DOI: 10.17188/1316753
title: Materials Data on Al3Cu by Materials Project

description: CuAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twenty AlAl12 cuboctahedra, edges with eight equivalent AlAl4Cu4 cuboctahedra, and faces with eight equivalent AlAl12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Cu and four equivalent Al atoms to form distorted AlAl4Cu4 cuboctahedra that share corners with sixteen AlAl12 cuboctahedra, edges with sixteen AlAl12 cuboctahedra, and faces with six equivalent AlAl4Cu4 cuboctahedra.
DOI: 10.17188/1316754
title: Materials Data on AgBiS2 by Materials Project

description: AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Ag–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra and edges with twelve SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316755
title: Materials Data on HfS2 by Materials Project

description: HfS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one HfS2 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent S2- atoms to form edge-sharing HfS6 octahedra. All Hf–S bond lengths are 2.55 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1316756
title: Materials Data on HfSe2 by Materials Project

description: HfSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.69 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1316757
title: Materials Data on CeZn by Materials Project

description: CeZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1316758
title: Materials Data on Ba2Si3Ag by Materials Project

description: Ba2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ag and eight Si atoms to form a mixture of edge and face-sharing BaSi8Ag4 cuboctahedra. There are two shorter (3.53 Å) and two longer (3.54 Å) Ba–Ag bond lengths. There are a spread of Ba–Si bond distances ranging from 3.52–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Ag and ten Si atoms to form a mixture of edge and face-sharing BaSi10Ag2 cuboctahedra. Both Ba–Ag bond lengths are 3.54 Å. There are a spread of Ba–Si bond distances ranging from 3.40–3.63 Å. Ag is bonded in a 9-coordinate geometry to six Ba and three Si atoms. There are one shorter (2.60 Å) and two longer (2.61 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ba, one Ag, and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba, one Ag, and two equivalent Si atoms.
DOI: 10.17188/1316759
title: Materials Data on Sr3N2 by Materials Project

description: Sr3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Sr2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.63–2.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Sr2+ atoms to form a mixture of distorted corner and edge-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. In the second N3- site, N3- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1316760
title: Materials Data on KCu3S2 by Materials Project

description: KCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and four Cu1+ atoms.
DOI: 10.17188/1316761
title: Materials Data on ZnCu by Materials Project

description: CuZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.56 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1316762
title: Materials Data on K3Ta3(BO6)2 by Materials Project

description: K3Ta3B2O12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.17 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ta5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1316763
title: Materials Data on K4BeP2 by Materials Project

description: K4BeP2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.35 Å. In the second K1+ site, K1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing KP4 tetrahedra. There are one shorter (3.28 Å) and three longer (3.43 Å) K–P bond lengths. Be2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Be–P bond lengths are 2.00 Å. P3- is bonded in a distorted single-bond geometry to seven K1+ and one Be2+ atom.
DOI: 10.17188/1316764
title: Materials Data on EuZnGe by Materials Project

description: EuZnGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of face and edge-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.29 Å. All Eu–Ge bond lengths are 3.29 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Zn atoms.
DOI: 10.17188/1316765
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1316766
title: Materials Data on YB2C by Materials Project

description: YB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Y–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.63 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.60 Å. C3- is bonded in a 3-coordinate geometry to four equivalent Y3+ and three B atoms.
DOI: 10.17188/1316767
title: Materials Data on KAuSe by Materials Project

description: KAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both K–Au bond lengths are 3.47 Å. There are a spread of K–Se bond distances ranging from 3.35–3.85 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent K1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SeK5Au2 pentagonal bipyramids.
DOI: 10.17188/1316768
title: Materials Data on Y2Si5Rh3 by Materials Project

description: Y2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Y–Rh bond distances ranging from 3.09–3.49 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.33 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Y and six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.68 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Y and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.49 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Rh atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y, three Rh, and two Si atoms.
DOI: 10.17188/1316769
title: Materials Data on KFeSe2 by Materials Project

description: KFeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with six equivalent FeSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent FeSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.49–3.59 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent KSe8 hexagonal bipyramids, and edges with two equivalent FeSe4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1316770
title: Materials Data on La(PRu)2 by Materials Project

description: LaRu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.26 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.34 Å. P3- is bonded in a 8-coordinate geometry to four equivalent La2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1316771
title: Materials Data on Ir3Se8 by Materials Project

description: Ir3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ir–Se bond distances ranging from 2.51–2.53 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.49 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.61 Å.
DOI: 10.17188/1316772
title: Materials Data on GaS by Materials Project

description: GaS is black P-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six GaS sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 2.36 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1316773
title: Materials Data on AlAs by Materials Project

description: AlAs is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Al3+ is bonded in a linear geometry to two equivalent As3- atoms. Both Al–As bond lengths are 2.67 Å. As3- is bonded to two equivalent Al3+ and four equivalent As3- atoms to form a mixture of distorted corner and edge-sharing AsAl2As4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All As–As bond lengths are 2.72 Å.
DOI: 10.17188/1316774
title: Materials Data on AlAs by Materials Project

description: AlAs is Halite, Rock Salt structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Al3+ is bonded to six equivalent As3- atoms to form a mixture of corner and edge-sharing AlAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–As bond lengths are 2.65 Å. As3- is bonded to six equivalent Al3+ atoms to form a mixture of corner and edge-sharing AsAl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316775
title: Materials Data on AlAs by Materials Project

description: AlAs is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent As3- atoms to form corner-sharing AlAs4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.53 Å) Al–As bond lengths. As3- is bonded to four equivalent Al3+ atoms to form corner-sharing AsAl4 trigonal pyramids.