cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313316
title: Materials Data on Pr6Fe13Si by Materials Project

description: Pr6Fe13Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.33 Å. Both Pr–Si bond lengths are 3.32 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.26 Å. The Pr–Si bond length is 3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1313317
title: Materials Data on Ag3AsS4 by Materials Project

description: Ag3AsS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.59 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra.
DOI: 10.17188/1313318
title: Materials Data on EuMgF4 by Materials Project

description: MgEuF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. Eu2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.51–2.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to one Mg2+ and three equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing FEu3Mg tetrahedra. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1313319
title: Materials Data on BaB6 by Materials Project

description: BaB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Ba–B bond lengths are 3.15 Å. B is bonded in a 1-coordinate geometry to four equivalent Ba and five equivalent B atoms. There is one shorter (1.76 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1313320
title: Materials Data on SmMgF4 by Materials Project

description: MgSmF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Mg–F bond distances ranging from 1.91–2.25 Å. Sm2+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Sm–F bond lengths are 2.45 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to one Mg2+ and three equivalent Sm2+ atoms to form a mixture of corner and edge-sharing FSm3Mg tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1313321
title: Materials Data on Er2C3 by Materials Project

description: Er2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.79 Å. C2- is bonded to six equivalent Er3+ and one C2- atom to form a mixture of distorted face, edge, and corner-sharing CEr6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1313322
title: Materials Data on Tm2C3 by Materials Project

description: Tm2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Tm–C bond distances ranging from 2.46–2.77 Å. C2- is bonded to six equivalent Tm3+ and one C2- atom to form a mixture of distorted edge, face, and corner-sharing CTm6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1313323
title: Materials Data on Yb2C3 by Materials Project

description: Yb2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine equivalent C+1.33- atoms. There are a spread of Yb–C bond distances ranging from 2.60–2.87 Å. C+1.33- is bonded in a 7-coordinate geometry to six equivalent Yb2+ and one C+1.33- atom. The C–C bond length is 1.29 Å.
DOI: 10.17188/1313325
title: Materials Data on ScFeGe by Materials Project

description: ScFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Sc–Fe bond lengths. There are one shorter (2.74 Å) and four longer (2.77 Å) Sc–Ge bond lengths. Fe is bonded to six equivalent Sc, two equivalent Fe, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeSc6Fe2Ge4 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å. There are two shorter (2.47 Å) and two longer (2.58 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Fe atoms.
DOI: 10.17188/1313326
title: Materials Data on ScMnSi by Materials Project

description: ScMnSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc2+ is bonded to five Si4- atoms to form ScSi5 square pyramids that share corners with ten equivalent ScSi5 square pyramids, corners with six equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent MnSi4 tetrahedra. There are one shorter (2.72 Å) and four longer (2.74 Å) Sc–Si bond lengths. Mn2+ is bonded to four Si4- atoms to form distorted MnSi4 tetrahedra that share corners with six equivalent ScSi5 square pyramids, corners with ten equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent MnSi4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.58 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six equivalent Mn2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Sc2+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1313327
title: Materials Data on LaCo5P3 by Materials Project

description: LaCo5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded to seven P3- atoms to form distorted LaP7 hexagonal pyramids that share corners with four equivalent LaP7 hexagonal pyramids, corners with fourteen CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent LaP7 hexagonal pyramids. There are a spread of La–P bond distances ranging from 3.08–3.19 Å. There are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LaP7 hexagonal pyramids, corners with ten CoP4 tetrahedra, edges with three equivalent LaP7 hexagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.30 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form distorted CoP4 tetrahedra that share corners with three equivalent LaP7 hexagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent LaP7 hexagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.37 Å. In the third Co+1.20+ site, Co+1.20+ is bonded in a distorted square co-planar geometry to four equivalent P3- atoms. All Co–P bond lengths are 2.30 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1313328
title: Materials Data on SrZnSi by Materials Project

description: SrZnSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing SrSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Sr–Si bond lengths are 3.36 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.49 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1313329
title: Materials Data on Nd3IrO7 by Materials Project

description: Nd3IrO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent IrO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.57 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ir5+ atom.
DOI: 10.17188/1313330
title: Materials Data on HfFe2 by Materials Project

description: HfFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.88 Å) and nine longer (2.90 Å) Hf–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Hf and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Fe–Fe bond lengths.
DOI: 10.17188/1313331
title: Materials Data on VS2 by Materials Project

description: VS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one VS2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.
DOI: 10.17188/1313332
title: Materials Data on LiBeAs by Materials Project

description: LiBeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve equivalent BeAs4 tetrahedra, corners with four equivalent LiAs5 trigonal bipyramids, edges with four equivalent BeAs4 tetrahedra, and edges with eight equivalent LiAs5 trigonal bipyramids. There are one shorter (2.67 Å) and four longer (2.76 Å) Li–As bond lengths. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with four equivalent BeAs4 tetrahedra, corners with twelve equivalent LiAs5 trigonal bipyramids, edges with four equivalent BeAs4 tetrahedra, and edges with four equivalent LiAs5 trigonal bipyramids. All Be–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Be2+ atoms.
DOI: 10.17188/1313333
title: Materials Data on Li2Sb by Materials Project

description: Li2Sb crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb2- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.84 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Li–Sb bond distances ranging from 2.92–3.05 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to nine Li1+ atoms. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to nine Li1+ atoms.
DOI: 10.17188/1313334
title: Materials Data on Ca(MgAs)2 by Materials Project

description: Ca(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.66 Å) and one longer (2.75 Å) Mg–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Mg4 pentagonal bipyramids.
DOI: 10.17188/1313335
title: Materials Data on Ca(MgSb)2 by Materials Project

description: Ca(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Ca–Sb bond lengths are 3.28 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.87 Å) and one longer (2.94 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Mg4 pentagonal bipyramids.
DOI: 10.17188/1313336
title: Materials Data on Sr(MgSb)2 by Materials Project

description: Sr(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form SrSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Sr–Sb bond lengths are 3.41 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.89 Å) and one longer (2.93 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing SbSr3Mg4 pentagonal bipyramids.
DOI: 10.17188/1313337
title: Materials Data on Ba(MgSb)2 by Materials Project

description: Ba(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form BaSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Ba–Sb bond lengths are 3.55 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.92 Å) and one longer (2.93 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Ba2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbBa3Mg4 pentagonal bipyramids.
DOI: 10.17188/1313338
title: Materials Data on Li3Ga2 by Materials Project

description: Li3Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.78 Å. In the second Li site, Li is bonded to four equivalent Ga atoms to form a mixture of distorted corner and edge-sharing LiGa4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.82 Å) Li–Ga bond lengths. Ga is bonded in a 5-coordinate geometry to five Li atoms.
DOI: 10.17188/1313339
title: Materials Data on Ca(ZnP)2 by Materials Project

description: Ca(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ca–P bond lengths are 2.95 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing PCa3Zn4 pentagonal bipyramids.
DOI: 10.17188/1313340
title: Materials Data on HgSe by Materials Project

description: HgSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Se bond lengths are 2.90 Å. Se2- is bonded to six equivalent Hg2+ atoms to form a mixture of edge and corner-sharing SeHg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313341
title: Materials Data on Ca(CdP)2 by Materials Project

description: CaCd2P2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ca–P bond lengths are 3.01 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.64 Å) and one longer (2.83 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing PCa3Cd4 pentagonal bipyramids.
DOI: 10.17188/1313342
title: Materials Data on Ca(ZnAs)2 by Materials Project

description: CaZn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Ca–As bond lengths are 3.03 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.55 Å) and one longer (2.63 Å) Zn–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids.
DOI: 10.17188/1313343
title: Materials Data on NaBeAs by Materials Project

description: NaBeAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing NaAs6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Na–As bond lengths are 3.16 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Be–As bond lengths are 2.22 Å. As3- is bonded in a distorted trigonal planar geometry to six equivalent Na1+ and three equivalent Be2+ atoms.