cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191622
title: Materials Data on Li6Ca12Re4N16O3 by Materials Project

description: Li6Ca12Re4N16O3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four N3- and one O2- atom. There are two shorter (2.10 Å) and two longer (2.66 Å) Li–N bond lengths. The Li–O bond length is 1.98 Å. Ca2+ is bonded to five N3- and one O2- atom to form distorted CaN5O octahedra that share corners with three equivalent CaN5O octahedra, corners with three equivalent ReN4 tetrahedra, edges with seven equivalent CaN5O octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ca–N bond distances ranging from 2.44–2.85 Å. The Ca–O bond length is 2.34 Å. Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with nine equivalent CaN5O octahedra and edges with three equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 11–70°. There is one shorter (1.86 Å) and three longer (1.88 Å) Re–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three equivalent Ca2+, and one Re6+ atom. In the second N3- site, N3- is bonded to one Li1+, four equivalent Ca2+, and one Re6+ atom to form distorted NLiCa4Re octahedra that share a cornercorner with one OLi2Ca4 octahedra, corners with five equivalent NLiCa4Re octahedra, edges with two equivalent OLi2Ca4 octahedra, and edges with five equivalent NLiCa4Re octahedra. The corner-sharing octahedra tilt angles range from 9–84°. O2- is bonded to two equivalent Li1+ and four equivalent Ca2+ atoms to form OLi2Ca4 octahedra that share corners with four equivalent NLiCa4Re octahedra and edges with eight equivalent NLiCa4Re octahedra. The corner-sharing octahedral tilt angles are 16°.
DOI: 10.17188/1191623
title: Materials Data on Tl2B2Se7 by Materials Project

description: Tl2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to nine Se+1.14- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.93 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the second Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent Tl1+ and two equivalent B3+ atoms.
DOI: 10.17188/1191624
title: Materials Data on Rb2B2Se7 by Materials Project

description: Rb2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one B3+ atom. In the second Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent B3+ atoms.
DOI: 10.17188/1191626
title: Materials Data on Ba3Si4 by Materials Project

description: Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1191628
title: Materials Data on Rb2SiO3 by Materials Project

description: Rb2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.48 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.03 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.42 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom.
DOI: 10.17188/1191629
title: Materials Data on Yb by Materials Project

description: Yb is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Yb atoms to form a mixture of edge, corner, and face-sharing YbYb12 cuboctahedra. All Yb–Yb bond lengths are 3.85 Å.
DOI: 10.17188/1191630
title: Materials Data on Si2W by Materials Project

description: WSi2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are eight shorter (2.63 Å) and two longer (2.64 Å) W–Si bond lengths. Si is bonded in a 10-coordinate geometry to five equivalent W and five equivalent Si atoms. There are one shorter (2.60 Å) and four longer (2.65 Å) Si–Si bond lengths.
DOI: 10.17188/1191631
title: Materials Data on K3La(PS4)2 by Materials Project

description: K3La(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.73 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.66 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.78 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the eighth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids.
DOI: 10.17188/1191632
title: Materials Data on Si by Materials Project

description: Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four equivalent Si atoms. All Si–Si bond lengths are 2.82 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.32 Å. In the third Si site, Si is bonded in a distorted see-saw-like geometry to four Si atoms. There are two shorter (2.34 Å) and one longer (2.44 Å) Si–Si bond lengths.
DOI: 10.17188/1191680
title: Materials Data on TlTe by Materials Project

description: TlTe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to eight Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.46–4.11 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.11 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to eight equivalent Tl1+ and six Te1- atoms. There are two shorter (3.11 Å) and four longer (3.40 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms.
DOI: 10.17188/1191681
title: Materials Data on Y3Si3Rh by Materials Project

description: Y3RhSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.13 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.91–3.09 Å. In the third Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with four equivalent YSi6 pentagonal pyramids, corners with two equivalent RhSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent RhSi4 tetrahedra. There are a spread of Y–Si bond distances ranging from 2.92–3.18 Å. Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with two equivalent RhSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.44–2.59 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+, one Rh3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Y3+, three equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.60 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two Si4- atoms. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1191682
title: Materials Data on TaS2 by Materials Project

description: TaS2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form edge-sharing TaS6 octahedra. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1191683
title: Materials Data on Zn3Ni2Ge by Materials Project

description: Ni2Zn3Ge crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni is bonded in a 12-coordinate geometry to three equivalent Ni, six equivalent Zn, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.73 Å. There are three shorter (2.50 Å) and three longer (2.83 Å) Ni–Zn bond lengths. All Ni–Ge bond lengths are 2.39 Å. Zn is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.84 Å. Ge is bonded to six equivalent Ni and six equivalent Zn atoms to form face-sharing GeZn6Ni6 cuboctahedra.
DOI: 10.17188/1191684
title: Materials Data on YS2 by Materials Project

description: YS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Y–S bond lengths are 3.25 Å. S+1.50- is bonded to six equivalent Y3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SY6S6 cuboctahedra. All S–S bond lengths are 2.77 Å.
DOI: 10.17188/1191685
title: Materials Data on ErS by Materials Project

description: ErS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–S bond lengths are 2.73 Å. S is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing SEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191686
title: Materials Data on Tb5Sb3 by Materials Project

description: Tb5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Tb–Sb bond distances ranging from 3.08–3.41 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Tb–Sb bond lengths are 3.21 Å. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1191687
title: Materials Data on CsAg3Se2 by Materials Project

description: CsAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.88 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.20 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.75 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.64 Å) and two longer (2.78 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Cs1+ and six Ag1+ atoms.
DOI: 10.17188/1191688
title: Materials Data on KAgSe by Materials Project

description: KAgSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to four equivalent Ag1+ and five equivalent Se2- atoms. All K–Ag bond lengths are 3.47 Å. There are four shorter (3.36 Å) and one longer (3.48 Å) K–Se bond lengths. Ag1+ is bonded to four equivalent K1+ and four equivalent Se2- atoms to form a mixture of distorted edge and face-sharing AgK4Se4 tetrahedra. All Ag–Se bond lengths are 2.83 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1191689
title: Materials Data on La(SiAg)2 by Materials Project

description: LaAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to eight equivalent Si4- atoms to form LaSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.27 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent LaSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.63 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1191690
title: Materials Data on Li2AgSb by Materials Project

description: Li2AgSb is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.88 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Ag1+ atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.88 Å. Ag1+ is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.88 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1191691
title: Materials Data on Ag3Sb by Materials Project

description: Ag3Sb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight equivalent Ag1+ and four equivalent Sb3- atoms to form AgAg8Sb4 cuboctahedra that share corners with eight equivalent SbAg12 cuboctahedra, corners with ten AgAg8Sb4 cuboctahedra, edges with eighteen AgAg8Sb4 cuboctahedra, faces with six equivalent SbAg12 cuboctahedra, and faces with fourteen AgAg8Sb4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.99–3.12 Å. There are two shorter (3.04 Å) and two longer (3.06 Å) Ag–Sb bond lengths. In the second Ag1+ site, Ag1+ is bonded to eight Ag1+ and four equivalent Sb3- atoms to form AgAg8Sb4 cuboctahedra that share corners with four equivalent SbAg12 cuboctahedra, corners with fourteen AgAg8Sb4 cuboctahedra, edges with six equivalent SbAg12 cuboctahedra, edges with twelve AgAg8Sb4 cuboctahedra, faces with four equivalent SbAg12 cuboctahedra, and faces with sixteen AgAg8Sb4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.98–3.07 Å. There are a spread of Ag–Sb bond distances ranging from 3.01–3.13 Å. Sb3- is bonded to twelve Ag1+ atoms to form SbAg12 cuboctahedra that share corners with two equivalent SbAg12 cuboctahedra, corners with sixteen AgAg8Sb4 cuboctahedra, edges with six equivalent SbAg12 cuboctahedra, edges with twelve equivalent AgAg8Sb4 cuboctahedra, faces with six equivalent SbAg12 cuboctahedra, and faces with fourteen AgAg8Sb4 cuboctahedra.
DOI: 10.17188/1191692
title: Materials Data on YbSiAg by Materials Project

description: YbAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb3+ is bonded to five Si4- atoms to form a mixture of edge and corner-sharing YbSi5 square pyramids. There are one shorter (2.99 Å) and four longer (3.02 Å) Yb–Si bond lengths. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Si4- atoms. Both Ag–Ag bond lengths are 2.96 Å. There are two shorter (2.69 Å) and two longer (2.78 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Yb3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Yb3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1191693
title: Materials Data on CaSbAu by Materials Project

description: CaAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent Sb3- atoms to form a mixture of distorted edge and face-sharing CaSb6Au6 cuboctahedra. All Ca–Au bond lengths are 3.41 Å. All Ca–Sb bond lengths are 3.41 Å. Au1+ is bonded in a trigonal planar geometry to six equivalent Ca2+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1191694
title: Materials Data on CdSbAu by Materials Project

description: AuCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Au1+ is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent Sb3- atoms. All Au–Cd bond lengths are 2.89 Å. All Au–Sb bond lengths are 2.89 Å. Cd2+ is bonded to four equivalent Au1+ and six equivalent Sb3- atoms to form distorted CdSb6Au4 tetrahedra that share corners with four equivalent SbCd6Au4 tetrahedra, corners with six equivalent CdSb6Au4 tetrahedra, edges with six equivalent SbCd6Au4 tetrahedra, and faces with twelve equivalent CdSb6Au4 tetrahedra. All Cd–Sb bond lengths are 3.34 Å. Sb3- is bonded to four equivalent Au1+ and six equivalent Cd2+ atoms to form distorted SbCd6Au4 tetrahedra that share corners with four equivalent CdSb6Au4 tetrahedra, corners with six equivalent SbCd6Au4 tetrahedra, edges with six equivalent CdSb6Au4 tetrahedra, and faces with twelve equivalent SbCd6Au4 tetrahedra.