cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280215
title: Materials Data on BaH5BrO3 by Materials Project

description: BaH5O3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Br sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.82 Å. There are one shorter (3.36 Å) and four longer (3.47 Å) Ba–Br bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1280216
title: Materials Data on Rb3H5Pt by Materials Project

description: Rb3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both Rb–H bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.01 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.67 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H+0.20- site, H+0.20- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Pt2- atom.
DOI: 10.17188/1280217
title: Materials Data on Li4H6Ru by Materials Project

description: Li4RuH6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent H1- atoms. All Li–H bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight equivalent H1- atoms. There are a spread of Li–H bond distances ranging from 2.12–2.33 Å. Ru2+ is bonded in an octahedral geometry to six equivalent H1- atoms. All Ru–H bond lengths are 1.72 Å. H1- is bonded in a 6-coordinate geometry to five Li1+ and one Ru2+ atom.
DOI: 10.17188/1280218
title: Materials Data on Mg3Ge by Materials Project

description: Mg3Ge crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Mg–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to nine equivalent Mg atoms.
DOI: 10.17188/1280219
title: Materials Data on CeBMoO6 by Materials Project

description: CeMoBO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.99 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.40 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom.
DOI: 10.17188/1280220
title: Materials Data on Na6Mo11O36 (SG:15) 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: 10.17188/1280221
title: Materials Data on LaSe by Materials Project

description: LaSe is BCT5-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two LaSe sheets oriented in the (0, 0, 1) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to five Se2- atoms to form a mixture of distorted corner and edge-sharing LaSe5 square pyramids. There are four shorter (3.02 Å) and one longer (3.06 Å) La–Se bond lengths. In the second La2+ site, La2+ is bonded to five Se2- atoms to form a mixture of distorted corner and edge-sharing LaSe5 square pyramids. There are four shorter (3.02 Å) and one longer (3.06 Å) La–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La2+ atoms to form a mixture of distorted corner and edge-sharing SeLa5 square pyramids. In the second Se2- site, Se2- is bonded to five La2+ atoms to form a mixture of distorted corner and edge-sharing SeLa5 square pyramids.
DOI: 10.17188/1280222
title: Materials Data on UCo5Sn by Materials Project

description: UCo5Sn crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to fifteen Co and four Sn atoms. There are a spread of U–Co bond distances ranging from 2.69–3.26 Å. There are a spread of U–Sn bond distances ranging from 3.21–3.33 Å. In the second U site, U is bonded in a 6-coordinate geometry to eighteen Co and two equivalent Sn atoms. There are a spread of U–Co bond distances ranging from 2.76–3.14 Å. Both U–Sn bond lengths are 3.24 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Co and six Sn atoms. There are a spread of U–Co bond distances ranging from 2.90–3.25 Å. There are two shorter (3.20 Å) and four longer (3.26 Å) U–Sn bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Sn bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three U, seven Co, and one Sn atom. There are a spread of Co–Co bond distances ranging from 2.44–2.82 Å. The Co–Sn bond length is 2.74 Å. In the third Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.51 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 10-coordinate geometry to three U, four Co, and three Sn atoms. There are one shorter (2.48 Å) and one longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.56 Å) and two longer (2.90 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to three equivalent U, seven Co, and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. The Co–Co bond length is 2.52 Å. Both Co–Sn bond lengths are 2.70 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to three U, three Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.91 Å. In the seventh Co site, Co is bonded to three U, seven Co, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.45 Å) Co–Co bond lengths. Both Co–Sn bond lengths are 2.69 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three U and nine Co atoms. The Co–Co bond length is 2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms.
DOI: 10.17188/1280223
title: Materials Data on RbCr4BiO14 by Materials Project

description: RbCr4BiO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cr6+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom.
DOI: 10.17188/1280226
title: Materials Data on TbH3(CO2)3 by Materials Project

description: TbH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.40–2.52 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C2+ atom.
DOI: 10.17188/1280227
title: Materials Data on Li4H6Os by Materials Project

description: Li4OsH6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.33- atoms. All Li–H bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.33- atoms. There are a spread of Li–H bond distances ranging from 2.13–2.23 Å. Os2- is bonded in an octahedral geometry to six equivalent H+0.33- atoms. All Os–H bond lengths are 1.73 Å. H+0.33- is bonded to four Li1+ and one Os2- atom to form a mixture of face and corner-sharing HLi4Os square pyramids.
DOI: 10.17188/1280228
title: Materials Data on TmH3(CO2)3 by Materials Project

description: TmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tm–O bond distances ranging from 2.35–2.49 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one C2+ atom.
DOI: 10.17188/1280229
title: Materials Data on ThO2 by Materials Project

description: ThO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.43 Å. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1280230
title: Materials Data on Ba2YReO6 by Materials Project

description: YBa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.04 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Y–O bond lengths are 2.25 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Re–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom.
DOI: 10.17188/1280231
title: Materials Data on Na4H6Ru by Materials Project

description: Na4RuH6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent H1- atoms. All Na–H bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. There are four shorter (2.40 Å) and two longer (2.50 Å) Na–H bond lengths. Ru2+ is bonded in an octahedral geometry to six equivalent H1- atoms. All Ru–H bond lengths are 1.74 Å. H1- is bonded to four Na1+ and one Ru2+ atom to form a mixture of corner and face-sharing HNa4Ru square pyramids.
DOI: 10.17188/1280232
title: Materials Data on Mg2H6Os by Materials Project

description: Mg2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H+0.33- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Mg–H bond lengths are 2.36 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent MgH12 cuboctahedra. All Os–H bond lengths are 1.70 Å. H+0.33- is bonded to four equivalent Mg2+ and one Os2- atom to form a mixture of corner, edge, and face-sharing HMg4Os square pyramids.
DOI: 10.17188/1280233
title: Materials Data on SrMg2FeH8 by Materials Project

description: SrMg2FeH8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve H1- atoms to form SrH12 cuboctahedra that share edges with six equivalent SrH12 cuboctahedra and faces with two equivalent FeH6 octahedra. There are six shorter (2.65 Å) and six longer (2.66 Å) Sr–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to ten H1- atoms. There are a spread of Mg–H bond distances ranging from 1.92–2.26 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with two equivalent SrH12 cuboctahedra. All Fe–H bond lengths are 1.57 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Sr2+, three equivalent Mg2+, and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Mg2+ atom.
DOI: 10.17188/1280234
title: Materials Data on Cs3H5Pt by Materials Project

description: Cs3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both Cs–H bond lengths are 3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of Cs–H bond distances ranging from 3.06–3.20 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.66 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second H+0.20- site, H+0.20- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cs1+ and one Pt2- atom.
DOI: 10.17188/1280235
title: Materials Data on Cs3H5Pd by Materials Project

description: Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.23 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Cs1+ and one Pd2+ atom.
DOI: 10.17188/1280236
title: Materials Data on SrMgH4 by Materials Project

description: SrMgH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.44–2.80 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Mg–H bond distances ranging from 1.89–2.02 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form distorted corner-sharing HSr3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1280237
title: Materials Data on Cs2H4Pt by Materials Project

description: (Cs)2PtH4 is Fluorite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of four cesium molecules and two platinum tetrahydride molecules.
DOI: 10.17188/1280238
title: Materials Data on ZrP2(HO3)2 by Materials Project

description: Zr(HPO3)2. crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.
DOI: 10.17188/1280239
title: Materials Data on Rb3H5Pd by Materials Project

description: Rb3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.04 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Rb1+ and one Pd2+ atom.
DOI: 10.17188/1280240
title: Materials Data on Mg2H4Ru by Materials Project

description: Mg2RuH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 2-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.11–2.43 Å. Ru is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Ru–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ru atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ru square pyramids. In the second H site, H is bonded to four equivalent Mg and one Ru atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ru square pyramids.