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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4Ni20H by Materials Project

Ca4Ni20H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. The Ca–H bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.79–3.16 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the third Ni site, Ni is bonded in a single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.61 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.51 Å. There is one shorter (1.66 Å) and one longer (2.23 Å) Ni–H bond length. In the sixth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the eighth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the ninth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the tenth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the eleventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. In the twelfth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. H is bonded in a 6-coordinate geometry to two equivalent Ca and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi5H by Materials Project

CaNi5H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight equivalent Ni and two equivalent H atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.62 Å. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 1.67 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. H is bonded in a 5-coordinate geometry to two equivalent Ca and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi5H by Materials Project

CaNi5H crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 2-coordinate geometry to eight equivalent Ni and two equivalent H atoms. All Ca–Ni bond lengths are 3.21 Å. Both Ca–H bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.38 Å. The Ni–H bond length is 1.61 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.54 Å. Both Ni–H bond lengths are 1.95 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni4 octahedra, edges with six equivalent NiCa4Ni8 cuboctahedra, faces with six equivalent NiCa4Ni8 cuboctahedra, and faces with four equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Ni–Ni bond lengths are 2.45 Å. H is bonded to two equivalent Ca and four Ni atoms to form HCa2Ni4 octahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni4 octahedra, and faces with eight equivalent NiCa4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi5H by Materials Project

CaNi5H crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a distorted bent 120 degrees geometry to ten Ni and two equivalent H atoms. There are a spread of Ca–Ni bond distances ranging from 2.84–3.19 Å. Both Ca–H bond lengths are 2.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.92 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni2 tetrahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, an edgeedge with one HCa2Ni2 tetrahedra, faces with two equivalent NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni2 tetrahedra. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to six Ni and one H atom. The Ni–H bond length is 1.56 Å. H is bonded to two equivalent Ca and two equivalent Ni atoms to form HCa2Ni2 tetrahedra that share corners with four equivalent NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni2 tetrahedra, an edgeedge with one NiCa4Ni8 cuboctahedra, and faces with two equivalent NiCa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi5H by Materials Project

CaNi5H crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to seven Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.86–3.29 Å. The Ca–H bond length is 2.22 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two equivalent Ni and one H atom. There are one shorter (2.39 Å) and one longer (2.44 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.64 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.49 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with three equivalent HCaNi3 trigonal pyramids, edges with two equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent HCaNi3 trigonal pyramids, faces with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one HCaNi3 trigonal pyramid. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.61 Å. H is bonded to one Ca and three Ni atoms to form HCaNi3 trigonal pyramids that share corners with three equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one NiCa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNiH3 by Materials Project

CaNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Ca–H bond lengths are 2.50 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.77 Å. H1- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of corner, edge, and face-sharing HCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗