cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757065
title: Materials Data on Nd6Co5Ge2 by Materials Project

description: Nd6Co5Ge2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to six Co and one Ge atom. There are two shorter (2.89 Å) and four longer (3.06 Å) Nd–Co bond lengths. The Nd–Ge bond length is 3.13 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Co and two Ge atoms. There are a spread of Nd–Co bond distances ranging from 2.96–3.04 Å. There are one shorter (3.15 Å) and one longer (3.30 Å) Nd–Ge bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to three Co and two equivalent Ge atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Nd–Co bond lengths. Both Nd–Ge bond lengths are 3.19 Å. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to three Co and four Ge atoms. There are a spread of Nd–Co bond distances ranging from 2.72–2.90 Å. There are two shorter (3.22 Å) and two longer (3.29 Å) Nd–Ge bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to three Nd, one Co, and two equivalent Ge atoms. The Co–Co bond length is 2.71 Å. Both Co–Ge bond lengths are 2.41 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to six Nd, two Co, and two equivalent Ge atoms. The Co–Co bond length is 2.29 Å. Both Co–Ge bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six Nd and one Co atom. The Co–Co bond length is 2.31 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to six Nd and three Co atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Nd and four Co atoms.
DOI: 10.17188/1757066
title: Materials Data on Ba3CaBi2O9 by Materials Project

description: Ba3CaBi2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.05–3.14 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ca–O bond lengths. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.22 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.08–2.24 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.14 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Bi5+ atom.
DOI: 10.17188/1757067
title: Materials Data on PrGaNi by Materials Project

description: PrNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.93–3.34 Å. There are a spread of Pr–Ga bond distances ranging from 3.07–3.23 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.54–2.71 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ni atoms.
DOI: 10.17188/1757068
title: Materials Data on Ga2CoIr by Materials Project

description: IrCoGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Co and eight equivalent Ga atoms. All Ir–Co bond lengths are 2.99 Å. All Ir–Ga bond lengths are 2.59 Å. Co is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Ga atoms. All Co–Ga bond lengths are 2.59 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Co atoms.
DOI: 10.17188/1757069
title: Materials Data on Yb3Ga9Pd2 by Materials Project

description: Yb3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pd4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Yb–Pd bond lengths are 3.05 Å. There are a spread of Yb–Ga bond distances ranging from 3.08–3.38 Å. Pd is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are two shorter (2.65 Å) and six longer (2.77 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.60 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pd, and four equivalent Ga atoms to form distorted GaYb4Ga4Pd4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1757071
title: Materials Data on NdMnIn by Materials Project

description: NdMnIn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of face and edge-sharing NdMn6In6 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.29 Å) Nd–Mn bond lengths. All Nd–In bond lengths are 3.29 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Mn–In bond lengths are 2.64 Å. In is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Mn atoms.
DOI: 10.17188/1757072
title: Materials Data on Cu2NiTeO6 by Materials Project

description: NiCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are four shorter (2.03 Å) and two longer (2.26 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.26 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni4+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom.
DOI: 10.17188/1757073
title: Materials Data on ScRu(NF)6 by Materials Project

description: ScRu(NF)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N+0.33- and six equivalent F1- atoms to form ScN6F6 cuboctahedra that share corners with six equivalent RuN6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sc–N bond lengths are 2.47 Å. All Sc–F bond lengths are 2.26 Å. Ru5+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share corners with six equivalent ScN6F6 cuboctahedra. All Ru–N bond lengths are 2.01 Å. N+0.33- is bonded in a 2-coordinate geometry to one Sc3+, one Ru5+, and one F1- atom. The N–F bond length is 1.47 Å. F1- is bonded in a 1-coordinate geometry to one Sc3+ and one N+0.33- atom.
DOI: 10.17188/1757074
title: Materials Data on LiDy2Tl by Materials Project

description: LiDy2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.24 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Dy–Tl bond lengths are 3.24 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1757075
title: Materials Data on Li2NiBO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757076
title: Materials Data on LiFeP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757077
title: Materials Data on Li2MnFe(BO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757078
title: Materials Data on Li4Ti3Fe3(SnO8)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757079
title: Materials Data on YbGdS3 by Materials Project

description: YbGdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.24 Å. Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.73–2.89 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one Gd3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Gd3+ atoms.
DOI: 10.17188/1757080
title: Materials Data on WOF4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757081
title: Materials Data on Ce2Co17H3 by Materials Project

description: Ce2Co17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to eight Co and three equivalent H atoms. There are two shorter (2.87 Å) and six longer (3.16 Å) Ce–Co bond lengths. All Ce–H bond lengths are 2.45 Å. In the second Ce site, Ce is bonded in a trigonal planar geometry to three equivalent H atoms. All Ce–H bond lengths are 2.40 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe2Co10 cuboctahedra, corners with two equivalent HCe2Co4 octahedra, faces with six equivalent CoCe2Co10 cuboctahedra, and faces with four equivalent HCe2Co4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.83 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–H bond length is 1.82 Å. H is bonded to two Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CoCe2Co10 cuboctahedra, corners with four equivalent HCe2Co4 octahedra, and faces with four equivalent CoCe2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1757082
title: Materials Data on VFeP2(HO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757083
title: Materials Data on Ir2Os(NCl)10 by Materials Project

description: OsCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachloroosmium molecules, four nitrogen molecules, and four IrN3Cl2 clusters. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.00 Å) Ir–N bond length. The Ir–Cl bond length is 2.27 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. In the second N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1757084
title: Materials Data on Fe(RhSe2)2 by Materials Project

description: Fe(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.49 Å) and four longer (2.57 Å) Fe–Se bond lengths. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Rh–Se bond distances ranging from 2.48–2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Rh3+ atoms.
DOI: 10.17188/1757085
title: Materials Data on Ba5Lu8Ni4O21 by Materials Project

description: Ba5Lu8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.83 Å) and eight longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.39 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.23–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Lu3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form distorted corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4LuNi octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1757086
title: Materials Data on Ba2SmGaSe5 by Materials Project

description: Ba2SmGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.62 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share edges with two equivalent SmSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.87–3.10 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent SmSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.
DOI: 10.17188/1757087
title: Materials Data on Ca(GaS2)2 by Materials Project

description: CaGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.02 Å) and four longer (3.07 Å) Ca–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids.