cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204133
title: Materials Data on HfAs2 by Materials Project

description: HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- atoms.
DOI: 10.17188/1204134
title: Materials Data on SmSb2 by Materials Project

description: SmSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Sm3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.11 Å.
DOI: 10.17188/1204135
title: Materials Data on Ce(MnSi)2 by Materials Project

description: CeMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1204136
title: Materials Data on B4W by Materials Project

description: WB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing WB12 cuboctahedra. All W–B bond lengths are 2.43 Å. In the second W6+ site, W6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.39 Å) and twelve longer (2.40 Å) W–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one W6+ and seven B+1.50- atoms. There is one shorter (1.70 Å) and six longer (1.94 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four W6+ and five B+1.50- atoms. There is one shorter (1.75 Å) and two longer (1.81 Å) B–B bond length.
DOI: 10.17188/1204137
title: Materials Data on TaSe3 by Materials Project

description: TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture of distorted corner and edge-sharing SeTa4 tetrahedra.
DOI: 10.17188/1204138
title: Materials Data on U3Si2C3 by Materials Project

description: (UC1)2USi2C crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two UC1 sheets oriented in the (0, 0, 1) direction and two USi2C sheets oriented in the (0, 0, 1) direction. In each UC1 sheet, U4+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. All U–C bond lengths are 2.23 Å. C4- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing CU4 tetrahedra. In each USi2C sheet, U4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All U–C bond lengths are 2.60 Å. Si is bonded in a single-bond geometry to one C4- atom. The Si–C bond length is 1.83 Å. C4- is bonded to four equivalent U4+ and two equivalent Si atoms to form a mixture of edge and corner-sharing CU4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204139
title: Materials Data on B9H11 by Materials Project

description: (BH)6B3H5 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight diborane molecules, and eight B3H5 clusters. In each B3H5 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.
DOI: 10.17188/1204140
title: Materials Data on B2H4C by Materials Project

description: B2CH4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2CH4 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to three B, two C4-, and one H1+ atom. There is one shorter (1.73 Å) and two longer (1.78 Å) B–B bond length. Both B–C bond lengths are 1.75 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to two B, one C4-, and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to two B, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B atoms. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1204141
title: Materials Data on AgBiTe2 by Materials Project

description: AgBiTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–Te bond lengths are 3.04 Å. Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.18 Å. Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204142
title: Materials Data on NaGe by Materials Project

description: NaGe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.01–3.34 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.03–3.51 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.96–3.32 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.94–3.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Na and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five Na and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms.
DOI: 10.17188/1204143
title: Materials Data on ZrNiH3 by Materials Project

description: ZrNiH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.29 Å. Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.66 Å) and two longer (1.76 Å) Ni–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Ni1+ atoms to form HZr3Ni2 trigonal bipyramids that share corners with fourteen equivalent HZr3Ni tetrahedra, corners with four equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Ni1+ atom to form distorted HZr3Ni tetrahedra that share corners with eight equivalent HZr3Ni tetrahedra, corners with seven equivalent HZr3Ni2 trigonal bipyramids, edges with four equivalent HZr3Ni tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.
DOI: 10.17188/1204144
title: Materials Data on FeAgTe2 by Materials Project

description: FeAgTe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe3+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Fe–Te bond lengths are 2.55 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three equivalent Te2- atoms. All Ag–Te bond lengths are 3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six equivalent Te2- atoms. All Ag–Te bond lengths are 2.89 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ag1+ atoms.
DOI: 10.17188/1204145
title: Materials Data on Si5Pt6 by Materials Project

description: Pt6Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.67 Å. In the second Pt2- site, Pt2- is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40+ atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded to five Si+2.40+ atoms to form distorted edge-sharing PtSi5 square pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.56 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.58 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.35–2.70 Å. In the sixth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.36–2.90 Å. There are five inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the fourth Si+2.40+ site, Si+2.40+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fifth Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1204146
title: Materials Data on TlBiSe2 by Materials Project

description: TlBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent TlSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Se bond lengths are 3.30 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent TlSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–Se bond lengths are 2.99 Å. Se2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeTl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204147
title: Materials Data on Si3Ir by Materials Project

description: IrSi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir4+ is bonded in a 5-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Ir–Si bond distances ranging from 2.49–2.80 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ir4+ atoms. In the second Si+1.33- site, Si+1.33- is bonded in a trigonal planar geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1204148
title: Materials Data on Sb3Au by Materials Project

description: AuSb3 is High-temperature superconductor structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Au3+ is bonded to six equivalent Sb1- atoms to form AuSb6 octahedra that share corners with six equivalent AuSb6 octahedra and edges with twelve equivalent SbSb4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Sb bond lengths are 2.98 Å. Sb1- is bonded to two equivalent Au3+ and four equivalent Sb1- atoms to form distorted SbSb4Au2 octahedra that share corners with six equivalent SbSb4Au2 octahedra, edges with four equivalent AuSb6 octahedra, and edges with eight equivalent SbSb4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.98 Å.
DOI: 10.17188/1204149
title: Materials Data on Bi2Te2Se by Materials Project

description: Bi2Te2Se is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te2Se sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Se2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SeBi6 octahedra.
DOI: 10.17188/1204150
title: Materials Data on Si2Ni3 by Materials Project

description: Ni3Si2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–Si bond distances ranging from 2.26–2.46 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ni–Si bond distances ranging from 2.30–2.64 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.54 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.51 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.52 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ni+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Ni+2.67+ atoms.
DOI: 10.17188/1204151
title: Materials Data on La(CoB)2 by Materials Project

description: LaCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All La–B bond lengths are 3.07 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 tetrahedra. All Co–B bond lengths are 1.99 Å. B3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1204152
title: Materials Data on TmI2 by Materials Project

description: TmI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TmI2 sheet oriented in the (0, 0, 1) direction. Tm is bonded to six equivalent I atoms to form edge-sharing TmI6 octahedra. All Tm–I bond lengths are 3.04 Å. I is bonded in a distorted T-shaped geometry to three equivalent Tm atoms.
DOI: 10.17188/1204153
title: Materials Data on AgC4N3 by Materials Project

description: Ag(CN)3C crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of four methane molecules and four Ag(CN)3 clusters. In each Ag(CN)3 cluster, Ag1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.14 Å) and two longer (2.24 Å) Ag–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
DOI: 10.17188/1204154
title: Materials Data on Al2B2Ru3 by Materials Project

description: Ru3Al2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 10-coordinate geometry to four equivalent Al and six equivalent B atoms. All Ru–Al bond lengths are 2.72 Å. There are four shorter (2.28 Å) and two longer (2.35 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.54 Å. Al is bonded in a 9-coordinate geometry to eight Ru and one B atom. The Al–B bond length is 2.55 Å. B is bonded in a 9-coordinate geometry to six equivalent Ru, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1204155
title: Materials Data on Dy3AlC by Materials Project

description: Dy3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Dy–Al bond lengths are 3.46 Å. Both Dy–C bond lengths are 2.44 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent AlDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.