cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205116
title: Materials Data on LaSn3Ru by Materials Project

description: LaRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All La–Ru bond lengths are 3.49 Å. There are eight shorter (3.44 Å) and four longer (3.45 Å) La–Sn bond lengths. In the second La site, La is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All La–Sn bond lengths are 3.48 Å. Ru is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Sn–Sn bond lengths.
DOI: 10.17188/1205117
title: Materials Data on La5Sn4 by Materials Project

description: La5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.33–4.03 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.41 Å. In the third La site, La is bonded to six Sn atoms to form corner-sharing LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of La–Sn bond distances ranging from 3.31–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom.
DOI: 10.17188/1205118
title: Materials Data on Li2MgPb by Materials Project

description: Li2MgPb 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 four equivalent Mg and four equivalent Pb atoms. All Li–Mg bond lengths are 2.96 Å. All Li–Pb bond lengths are 2.96 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Pb atoms. All Mg–Pb bond lengths are 3.42 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Mg atoms.
DOI: 10.17188/1205119
title: Materials Data on LiMg2Tl by Materials Project

description: LiMg2Tl 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 Mg atoms. All Li–Mg bond lengths are 3.03 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Mg–Tl bond lengths are 3.03 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1205120
title: Materials Data on LaSnPt by Materials Project

description: LaPtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. There are a spread of La–Pt bond distances ranging from 3.14–3.68 Å. There are a spread of La–Sn bond distances ranging from 3.31–3.46 Å. Pt is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.77–2.93 Å. Sn is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Pt atoms.
DOI: 10.17188/1205121
title: Materials Data on Li3Pb by Materials Project

description: Li3Pb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. All Li–Pb bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. There are four shorter (3.33 Å) and two longer (3.38 Å) Li–Pb bond lengths. Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1205122
title: Materials Data on Li7Pb2 by Materials Project

description: Li7Pb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Pb atoms. There are two shorter (2.79 Å) and six longer (2.88 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.41 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. All Li–Pb bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 1-coordinate geometry to four equivalent Pb atoms. There are one shorter (2.92 Å) and three longer (3.18 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded to three equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi3Pb4 tetrahedra. There are one shorter (2.91 Å) and three longer (2.98 Å) Li–Pb bond lengths. Pb is bonded in a 8-coordinate geometry to fourteen Li atoms.
DOI: 10.17188/1205123
title: Materials Data on LiPd2Pb by Materials Project

description: LiPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Li–Pd bond lengths are 2.81 Å. All Li–Pb bond lengths are 3.25 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.81 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.
DOI: 10.17188/1205124
title: Materials Data on LiPt2 by Materials Project

description: LiPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Li–Pt bond lengths are 3.09 Å. Pt is bonded to six equivalent Li and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtLi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.63 Å.
DOI: 10.17188/1205125
title: Materials Data on LiPt7 by Materials Project

description: LiPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent Pt+0.14- atoms to form LiPt12 cuboctahedra that share corners with twelve equivalent LiPt12 cuboctahedra and faces with six equivalent PtPt12 cuboctahedra. All Li–Pt bond lengths are 2.78 Å. There are two inequivalent Pt+0.14- sites. In the first Pt+0.14- site, Pt+0.14- is bonded to twelve equivalent Pt+0.14- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra and faces with six equivalent LiPt12 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. In the second Pt+0.14- site, Pt+0.14- is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent Pt+0.14- atoms.
DOI: 10.17188/1205126
title: Materials Data on Li5Sn2 by Materials Project

description: Li5Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li5Sn2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Sn atoms. There are six shorter (2.88 Å) and two longer (2.90 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.29 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.87 Å) Li–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to ten Li atoms.
DOI: 10.17188/1205127
title: Materials Data on Li7Sn2 by Materials Project

description: Li7Sn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and two equivalent Sn atoms. There are four shorter (2.72 Å) and four longer (2.79 Å) Li–Li bond lengths. Both Li–Sn bond lengths are 3.29 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. Both Li–Li bond lengths are 2.68 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. There are two shorter (2.77 Å) and four longer (2.99 Å) Li–Li bond lengths. There are two shorter (2.88 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are two shorter (2.80 Å) and one longer (2.85 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.87–3.21 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. All Li–Sn bond lengths are 2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to twelve Li atoms.
DOI: 10.17188/1205128
title: Materials Data on Li7Sn3 by Materials Project

description: Li7Sn3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li7Sn3 sheet oriented in the (1, 0, 0) direction. there are seven inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Li and four Sn atoms to form distorted LiLi2Sn4 tetrahedra that share corners with four LiLiSn4 tetrahedra, edges with six LiLi2Sn4 tetrahedra, and a faceface with one LiLi3Sn4 tetrahedra. Both Li–Li bond lengths are 2.87 Å. There are a spread of Li–Sn bond distances ranging from 2.81–2.88 Å. In the second Li site, Li is bonded to one Li and four Sn atoms to form distorted LiLiSn4 tetrahedra that share corners with five LiLi2Sn4 tetrahedra, edges with five LiLi2Sn4 tetrahedra, and faces with two equivalent LiLi3Sn4 tetrahedra. The Li–Li bond length is 2.85 Å. There are three shorter (2.89 Å) and one longer (2.90 Å) Li–Sn bond lengths. In the third Li site, Li is bonded to three equivalent Li and four Sn atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.88 Å) and two longer (2.91 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.81–2.84 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to eight Li and six Sn atoms. There are one shorter (2.90 Å) and one longer (3.00 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 3.25–3.34 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Sn atoms. Both Li–Sn bond lengths are 2.96 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three Sn atoms. There are two shorter (2.90 Å) and one longer (2.94 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three Sn atoms. There are two shorter (2.91 Å) and one longer (2.94 Å) Li–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Li atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to nine Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.
DOI: 10.17188/1205129
title: Materials Data on Li13Sn5 by Materials Project

description: Li13Sn5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li5Sn2 sheet oriented in the (0, 0, 1) direction and one Li8Sn3 sheet oriented in the (0, 0, 1) direction. In the Li5Sn2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Sn atoms. There are six shorter (2.86 Å) and two longer (2.93 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.28 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.86 Å) Li–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to ten Li atoms. In the Li8Sn3 sheet, there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi3Sn4 tetrahedra, edges with nine LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. All Li–Li bond lengths are 2.85 Å. There are one shorter (2.79 Å) and three longer (2.89 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to four equivalent Li and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Sn4 tetrahedra. There are one shorter (2.83 Å) and three longer (2.89 Å) Li–Li bond lengths. There are three shorter (2.86 Å) and one longer (2.88 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.93 Å. All Li–Sn bond lengths are 2.91 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. There are three shorter (3.29 Å) and three longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.
DOI: 10.17188/1205130
title: Materials Data on SmAlGe by Materials Project

description: SmAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of edge and face-sharing SmAl6Ge6 cuboctahedra. All Sm–Al bond lengths are 3.23 Å. There are four shorter (3.22 Å) and two longer (3.26 Å) Sm–Ge bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Ge atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Ge atoms. All Al–Sm bond lengths are 3.23 Å. There are one shorter (2.44 Å) and two longer (2.45 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Al atoms.
DOI: 10.17188/1205131
title: Materials Data on LuMn5 by Materials Project

description: LuMn5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Mn atoms. There are a spread of Lu–Mn bond distances ranging from 2.81–2.98 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Lu and nine Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnLu3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.89 Å. In the second Mn site, Mn is bonded to three equivalent Lu and nine Mn atoms to form a mixture of corner, edge, and face-sharing MnLu3Mn9 cuboctahedra. All Mn–Mn bond lengths are 2.86 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Lu and twelve Mn atoms.
DOI: 10.17188/1205132
title: Materials Data on Lu6Ni2Sn by Materials Project

description: Lu6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.66 Å) and two longer (2.84 Å) Lu–Ni bond lengths. The Lu–Sn bond length is 3.30 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.09 Å) Lu–Ni bond lengths. There are one shorter (3.17 Å) and one longer (3.54 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Ni and two Sn atoms. There are one shorter (2.69 Å) and one longer (3.10 Å) Lu–Ni bond lengths. There are one shorter (3.04 Å) and one longer (3.28 Å) Lu–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.48 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Lu atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms.
DOI: 10.17188/1205133
title: Materials Data on NdMg12 by Materials Project

description: Mg12Nd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.31 Å. Both Mg–Nd bond lengths are 3.74 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are one shorter (3.01 Å) and four longer (3.15 Å) Mg–Mg bond lengths. The Mg–Nd bond length is 3.61 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of distorted face, edge, and corner-sharing MgNd2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Nd bond lengths are 3.92 Å. Nd is bonded in a 12-coordinate geometry to twenty Mg atoms.
DOI: 10.17188/1205134
title: Materials Data on MgNi2Sb by Materials Project

description: MgNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Mg–Ni bond lengths are 2.67 Å. All Mg–Sb bond lengths are 3.08 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.67 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ni atoms.
DOI: 10.17188/1205135
title: Materials Data on MgNi2Sn by Materials Project

description: MgNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Mg–Ni bond lengths are 2.67 Å. All Mg–Sn bond lengths are 3.08 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.67 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ni atoms.
DOI: 10.17188/1205136
title: Materials Data on PrMg2 by Materials Project

description: PrMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Pr atoms to form a mixture of edge, face, and corner-sharing MgPr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Pr bond lengths are 3.61 Å. Pr is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Pr atoms. All Pr–Pr bond lengths are 3.77 Å.
DOI: 10.17188/1205137
title: Materials Data on PrMg12 by Materials Project

description: PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.
DOI: 10.17188/1205138
title: Materials Data on MgPt3 by Materials Project

description: MgPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of face and corner-sharing MgPt12 cuboctahedra. All Mg–Pt bond lengths are 2.81 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Mg2+ atoms.
DOI: 10.17188/1205139
title: Materials Data on Mg5Rh2 by Materials Project

description: Mg5Rh2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Rh atoms. All Mg–Rh bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.75 Å) and one longer (3.08 Å) Mg–Rh bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.60–2.93 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Mg atoms. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1205140
title: Materials Data on SmMg3 by Materials Project

description: SmMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Sm atoms. All Mg–Mg bond lengths are 3.19 Å. All Mg–Sm bond lengths are 3.69 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sm atoms. All Mg–Sm bond lengths are 3.19 Å. Sm is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1205141
title: Materials Data on CdSiAs2 by Materials Project

description: CdSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Cd–As bond lengths are 2.68 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Si4+ atoms to form corner-sharing AsCd2Si2 tetrahedra.