cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189382
title: Materials Data on NaZnAs by Materials Project

description: NaZnAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with twelve equivalent ZnAs4 tetrahedra, corners with four equivalent NaAs5 trigonal bipyramids, edges with four equivalent ZnAs4 tetrahedra, and edges with eight equivalent NaAs5 trigonal bipyramids. There are one shorter (3.08 Å) and four longer (3.12 Å) Na–As bond lengths. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with twelve equivalent NaAs5 trigonal bipyramids, edges with four equivalent ZnAs4 tetrahedra, and edges with four equivalent NaAs5 trigonal bipyramids. All Zn–As bond lengths are 2.61 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1189383
title: Materials Data on YN by Materials Project

description: YN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Y–N bond lengths are 2.61 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms.
DOI: 10.17188/1189384
title: Materials Data on YN by Materials Project

description: YN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent N3- atoms to form corner-sharing YN4 tetrahedra. All Y–N bond lengths are 2.29 Å. N3- is bonded to four equivalent Y3+ atoms to form corner-sharing NY4 tetrahedra.
DOI: 10.17188/1189385
title: Materials Data on Zr by Materials Project

description: Zr is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.24 Å) Zr–Zr bond lengths.
DOI: 10.17188/1189386
title: Materials Data on TbRh2 by Materials Project

description: TbRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Tb–Rh bond lengths are 3.14 Å. Rh is bonded to six equivalent Tb and six equivalent Rh atoms to form a mixture of edge, corner, and face-sharing RhTb6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.68 Å.
DOI: 10.17188/1189387
title: Materials Data on MoPt3 by Materials Project

description: Pt3Mo1 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo6+ is bonded to twelve equivalent Pt2- atoms to form MoPt12 cuboctahedra that share corners with twelve equivalent MoPt12 cuboctahedra, edges with twenty-four equivalent PtMo4Pt8 cuboctahedra, faces with six equivalent MoPt12 cuboctahedra, and faces with twelve equivalent PtMo4Pt8 cuboctahedra. All Mo–Pt bond lengths are 2.81 Å. Pt2- is bonded to four equivalent Mo6+ and eight equivalent Pt2- atoms to form PtMo4Pt8 cuboctahedra that share corners with twelve equivalent PtMo4Pt8 cuboctahedra, edges with eight equivalent MoPt12 cuboctahedra, edges with sixteen equivalent PtMo4Pt8 cuboctahedra, faces with four equivalent MoPt12 cuboctahedra, and faces with fourteen equivalent PtMo4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.81 Å.
DOI: 10.17188/1189389
title: Materials Data on SrHfO3 by Materials Project

description: SrHfO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1189390
title: Materials Data on Cr5S6 by Materials Project

description: Cr5S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.39 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Cr–S bond lengths are 2.49 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–S bond lengths. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.47 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are three shorter (2.41 Å) and three longer (2.47 Å) Cr–S bond lengths. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Cr–S bond lengths are 2.42 Å. In the seventh Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.
DOI: 10.17188/1189391
title: Materials Data on NiN by Materials Project

description: NiN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent N3- atoms to form corner-sharing NiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Ni3+ atoms to form corner-sharing NNi4 tetrahedra.
DOI: 10.17188/1189392
title: Materials Data on CuN by Materials Project

description: CuN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu3+ is bonded to four equivalent N3- atoms to form corner-sharing CuN4 tetrahedra. All Cu–N bond lengths are 1.92 Å. N3- is bonded to four equivalent Cu3+ atoms to form corner-sharing NCu4 tetrahedra.
DOI: 10.17188/1189393
title: Materials Data on CeZn3Pd2 by Materials Project

description: CePd2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All Ce–Pd bond lengths are 3.08 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1189394
title: Materials Data on CdO by Materials Project

description: CdO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent O2- atoms to form corner-sharing CdO4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.25 Å) Cd–O bond lengths. O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.
DOI: 10.17188/1189395
title: Materials Data on CeSi3Ru by Materials Project

description: CeRuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to five equivalent Ru and twelve Si atoms. There are four shorter (3.37 Å) and one longer (3.40 Å) Ce–Ru bond lengths. There are a spread of Ce–Si bond distances ranging from 3.05–3.41 Å. Ru is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.34 Å) and four longer (2.36 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ru, and two equivalent Si atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four equivalent Ce, one Ru, and four equivalent Si atoms.
DOI: 10.17188/1189396
title: Materials Data on CeGe3Rh by Materials Project

description: CeRhGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Ge atoms. There are one shorter (3.37 Å) and four longer (3.54 Å) Ce–Rh bond lengths. There are eight shorter (3.22 Å) and four longer (3.47 Å) Ce–Ge bond lengths. Rh is bonded in a 5-coordinate geometry to five equivalent Ce and five Ge atoms. There are one shorter (2.40 Å) and four longer (2.44 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ce, one Rh, and four equivalent Ge atoms.
DOI: 10.17188/1189397
title: Materials Data on CeGe3Ir by Materials Project

description: CeIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are one shorter (3.41 Å) and four longer (3.54 Å) Ce–Ir bond lengths. There are eight shorter (3.23 Å) and four longer (3.49 Å) Ce–Ge bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Ge atoms. There are one shorter (2.41 Å) and four longer (2.45 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Ge atoms.
DOI: 10.17188/1189398
title: Materials Data on LaGe3Rh by Materials Project

description: LaRhGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Ge atoms. There are one shorter (3.47 Å) and four longer (3.55 Å) La–Rh bond lengths. There are a spread of La–Ge bond distances ranging from 3.25–3.49 Å. Rh is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.43 Å) and four longer (2.47 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.76 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Rh, and four equivalent Ge atoms.
DOI: 10.17188/1189399
title: Materials Data on PrCoGe3 by Materials Project

description: PrCoGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to five equivalent Co and twelve Ge atoms. There are one shorter (3.32 Å) and four longer (3.49 Å) Pr–Co bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.14–3.36 Å. Co is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are one shorter (2.30 Å) and four longer (2.36 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Pr, one Co, and four equivalent Ge atoms.
DOI: 10.17188/1189400
title: Materials Data on ZrN by Materials Project

description: ZrN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zr3+ is bonded to four equivalent N3- atoms to form corner-sharing ZrN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.17 Å) Zr–N bond lengths. N3- is bonded to four equivalent Zr3+ atoms to form corner-sharing NZr4 tetrahedra.
DOI: 10.17188/1189401
title: Materials Data on Cu2As2O7 by Materials Project

description: Cu2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom.
DOI: 10.17188/1189402
title: Materials Data on LaN by Materials Project

description: LaN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.75 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms.
DOI: 10.17188/1189403
title: Materials Data on K2TiO3 by Materials Project

description: K2TiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1189404
title: Materials Data on Ga2O3 by Materials Project

description: Ga2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.17 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form corner-sharing OGa4 tetrahedra.
DOI: 10.17188/1189405
title: Materials Data on Eu(ZnSn)2 by Materials Project

description: EuZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.54 Å) and four longer (3.61 Å) Eu–Zn bond lengths. There are four shorter (3.51 Å) and four longer (3.72 Å) Eu–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. All Zn–Sn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.80 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms.
DOI: 10.17188/1189407
title: Materials Data on Hf2CS by Materials Project

description: Hf2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to three equivalent C and three equivalent S atoms to form a mixture of edge, face, and corner-sharing HfC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Hf–C bond lengths are 2.29 Å. All Hf–S bond lengths are 2.66 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent SHf6 pentagonal pyramids, edges with six equivalent CHf6 octahedra, and edges with six equivalent SHf6 pentagonal pyramids. S is bonded to six equivalent Hf atoms to form distorted SHf6 pentagonal pyramids that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent SHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1189408
title: Materials Data on Cu3Sn by Materials Project

description: Cu3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen equivalent CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.95 Å. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight equivalent Cu and four equivalent Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve equivalent CuCu8Sn4 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with six equivalent SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with eight equivalent SnCu12 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra.
DOI: 10.17188/1189409
title: Materials Data on SrLiGe2 by Materials Project

description: LiSrGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.65 Å) and four longer (2.78 Å) Li–Ge bond lengths. Sr is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.26–3.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Sr, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, five equivalent Sr, and two equivalent Ge atoms.
DOI: 10.17188/1189412
title: Materials Data on HgTe by Materials Project

description: HgTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Hg–Te bond lengths are 3.30 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.
DOI: 10.17188/1189413
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.
DOI: 10.17188/1189415
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1189416
title: Materials Data on BaAlSi by Materials Project

description: BaAlSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing BaAl6Si6 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.60 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Al–Si bond lengths are 2.50 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.
DOI: 10.17188/1189417
title: Materials Data on MgS by Materials Project

description: MgS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–S bond lengths are 2.61 Å. S2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing SMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.