Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ca”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(BC3)2 by Materials Project

Ca(BC3)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q2 geometry to ten C+1.33- atoms. There are two shorter (2.66 Å) and eight longer (2.68 Å) Ca–C bond lengths. B3+ is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.52 Å) and one longer (1.55 Å) B–C bond length. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three C+1.33- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent B3+, and one C+1.33- atom. In the third C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent C+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HoS2)2 by Materials Project

Ca(HoS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, edges with five HoS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.89–3.02 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six HoS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four HoS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ho3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form SCa2Ho3 square pyramids that share corners with two equivalent SCa3Ho2 square pyramids, corners with two equivalent SCa2Ho3 trigonal bipyramids, edges with five SCa2Ho3 square pyramids, and edges with three equivalent SCa2Ho3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SCa3Ho2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TmS2)2 by Materials Project

Ca(TmS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.22 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Tm3+ atoms to form distorted SCa2Tm2 tetrahedra that share corners with two equivalent SCaTm4 square pyramids, corners with two equivalent SCa2Tm2 tetrahedra, corners with ten SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, and edges with two SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with two equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with three equivalent SCaTm4 square pyramids, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with six equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, an edgeedge with one SCaTm4 square pyramid, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Tm3+ atoms to form distorted SCaTm4 square pyramids that share corners with two equivalent SCa2Tm2 tetrahedra, corners with eight SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, edges with two equivalent SCa2Tm2 tetrahedra, and edges with four SCa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ZnN)2 by Materials Project

Ca(ZnN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent ZnN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZnN4 tetrahedra. All Ca–N bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent ZnN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.10 Å) and one longer (2.30 Å) Zn–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form CaH12 cuboctahedra that share edges with four equivalent CaH12 cuboctahedra and edges with six equivalent BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.32–2.60 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(IN3)2 by Materials Project

Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TmTe2)2 by Materials Project

Ca(TmTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.00 Å) and four longer (3.07 Å) Tm–Te bond lengths. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six TmTe6 octahedra. There are four shorter (3.07 Å) and two longer (3.09 Å) Tm–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture of corner and edge-sharing TeCa2Tm3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoSi)2 by Materials Project

Ca(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.06 Å. Co3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ErS2)2 by Materials Project

Ca(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with five ErS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six ErS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.69–2.81 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form SCa2Er3 square pyramids that share corners with two equivalent SCa3Er2 square pyramids, corners with two equivalent SCa2Er3 trigonal bipyramids, edges with five SCa2Er3 square pyramids, and edges with three equivalent SCa2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing SCa3Er2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HoTe2)2 by Materials Project

Ca(HoTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent HoTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.15 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ho–Te bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six HoTe6 octahedra. There are four shorter (3.09 Å) and two longer (3.11 Å) Ho–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of edge and corner-sharing TeCa2Ho3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(LuTe2)2 by Materials Project

Ca(LuTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent LuTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (3.13 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.99 Å) and four longer (3.05 Å) Lu–Te bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six LuTe6 octahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Lu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of corner and edge-sharing TeCa2Lu3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(YTe2)2 by Materials Project

Ca(YTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six YTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.15 Å) and four longer (3.21 Å) Ca–Te bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six YTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.04 Å) and four longer (3.11 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six YTe6 octahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Y–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form a mixture of corner and edge-sharing TeCa2Y3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.31 Å) and four longer (2.42 Å) Ca–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(DyTe2)2 by Materials Project

Ca(DyTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.04 Å) and four longer (3.10 Å) Dy–Te bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six DyTe6 octahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Dy–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Dy3+ atoms to form a mixture of edge and corner-sharing TeCa2Dy3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(B2Pt3)2 by Materials Project

Ca(Pt3B2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Pt+1.33- atoms to form edge-sharing CaPt12 cuboctahedra. There are eight shorter (3.34 Å) and four longer (3.35 Å) Ca–Pt bond lengths. There are two inequivalent Pt+1.33- sites. In the first Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. In the second Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ErTe2)2 by Materials Project

Ca(ErTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.02 Å) and four longer (3.09 Å) Er–Te bond lengths. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six ErTe6 octahedra. There are four shorter (3.08 Å) and two longer (3.09 Å) Er–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form a mixture of edge and corner-sharing TeCa2Er3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ErS2)2 by Materials Project

Ca(ErS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.24 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Er3+ atoms to form distorted SCa2Er2 tetrahedra that share corners with two equivalent SCaEr4 square pyramids, corners with two equivalent SCa2Er2 tetrahedra, corners with ten SCa2Er3 trigonal bipyramids, edges with two equivalent SCaEr4 square pyramids, and edges with two SCa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with two equivalent SCaEr4 square pyramids, corners with five equivalent SCa2Er2 tetrahedra, corners with two equivalent SCa2Er3 trigonal bipyramids, edges with three equivalent SCaEr4 square pyramids, an edgeedge with one SCa2Er2 tetrahedra, and edges with five SCa2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with six equivalent SCaEr4 square pyramids, corners with five equivalent SCa2Er2 tetrahedra, corners with two equivalent SCa2Er3 trigonal bipyramids, an edgeedge with one SCaEr4 square pyramid, an edgeedge with one SCa2Er2 tetrahedra, and edges with five SCa2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Er3+ atoms to form distorted SCaEr4 square pyramids that share corners with two equivalent SCa2Er2 tetrahedra, corners with eight SCa2Er3 trigonal bipyramids, edges with two equivalent SCaEr4 square pyramids, edges with two equivalent SCa2Er2 tetrahedra, and edges with four SCa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗