cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191500
title: Materials Data on Li2CuSb by Materials Project

description: Li2CuSb crystallizes in the cubic F-43m 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 Sb3- atoms. All Li–Sb bond lengths are 3.17 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent CuSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent CuSb4 tetrahedra. All Li–Sb bond lengths are 2.74 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent CuSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Cu–Sb bond lengths are 2.74 Å. Sb3- is bonded in a 8-coordinate geometry to ten Li1+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1191501
title: Materials Data on BN by Materials Project

description: BN crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.43 Å) and one longer (1.54 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.52 Å) B–N bond length. In the fourth B3+ site, B3+ is bonded to four N3- atoms to form corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.53–1.57 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1191502
title: Materials Data on Hg(PO3)2 by Materials Project

description: Hg(PO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom.
DOI: 10.17188/1191503
title: Materials Data on RbV(CuS2)2 by Materials Project

description: RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one V5+, and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1191504
title: Materials Data on Li3AuS2 by Materials Project

description: Li3AuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Li–Au bond lengths are 3.02 Å. There are two shorter (2.49 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Au1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.35 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Au1+ atom.
DOI: 10.17188/1191506
title: Materials Data on BaHg11 by Materials Project

description: BaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twenty Hg atoms to form distorted BaHg20 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and faces with eight equivalent BaHg20 cuboctahedra. There are a spread of Ba–Hg bond distances ranging from 3.82–4.15 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and five longer (3.36 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent BaHg20 cuboctahedra. All Hg–Hg bond lengths are 3.36 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.10 Å) and three longer (3.16 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Ba and eight Hg atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. Both Hg–Hg bond lengths are 3.36 Å.
DOI: 10.17188/1191507
title: Materials Data on Cs5Ti6AgSe27 by Materials Project

description: Cs5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.53–2.80 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.92 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ag1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Cs1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.
DOI: 10.17188/1191508
title: Materials Data on Rb5Ti6AgSe27 by Materials Project

description: Rb5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.72–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.80 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.91 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded to four Rb1+ and two Ti4+ atoms to form distorted face-sharing SeRb4Ti2 octahedra. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Rb1+ and one Ti4+ atom.
DOI: 10.17188/1191509
title: Materials Data on U2Ta6O19 by Materials Project

description: U2Ta6O19 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing UO6 octahedra. All U–O bond lengths are 2.26 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Ta5+ atom.
DOI: 10.17188/1191510
title: Materials Data on TaRu by Materials Project

description: RuTa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.76 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1191511
title: Materials Data on SiS2 by Materials Project

description: SiS2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two SiS2 ribbons oriented in the (1, 0, 0) direction. Si4+ is bonded to four equivalent S2- atoms to form edge-sharing SiS4 tetrahedra. All Si–S bond lengths are 2.15 Å. S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1191512
title: Materials Data on Y2(SO4)3 by Materials Project

description: Y2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom.
DOI: 10.17188/1191513
title: Materials Data on TmGa3 by Materials Project

description: TmGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ga atoms to form TmGa12 cuboctahedra that share corners with twelve equivalent TmGa12 cuboctahedra, edges with twenty-four equivalent GaTm4Ga8 cuboctahedra, faces with six equivalent TmGa12 cuboctahedra, and faces with twelve equivalent GaTm4Ga8 cuboctahedra. All Tm–Ga bond lengths are 3.00 Å. Ga is bonded to four equivalent Tm and eight equivalent Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with twelve equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with sixteen equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with fourteen equivalent GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.00 Å.
DOI: 10.17188/1191514
title: Materials Data on Sn3N4 by Materials Project

description: Sn3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent SnN4 tetrahedra and edges with six equivalent SnN6 octahedra. All Sn–N bond lengths are 2.21 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Sn–N bond lengths are 2.12 Å. N3- is bonded to four Sn4+ atoms to form a mixture of distorted corner and edge-sharing NSn4 trigonal pyramids.
DOI: 10.17188/1191515
title: Materials Data on Pr2TeO2 by Materials Project

description: Pr2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Pr–Te bond lengths are 3.58 Å. All Pr–O bond lengths are 2.37 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1191516
title: Materials Data on Sm2TeO2 by Materials Project

description: Sm2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Sm–Te bond lengths are 3.52 Å. All Sm–O bond lengths are 2.31 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Sm3+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1191517
title: Materials Data on Gd2TeO2 by Materials Project

description: Gd2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Gd–Te bond lengths are 3.48 Å. All Gd–O bond lengths are 2.29 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Gd3+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
DOI: 10.17188/1191518
title: Materials Data on Tb2TeO2 by Materials Project

description: Tb2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Tb–Te bond lengths are 3.46 Å. All Tb–O bond lengths are 2.26 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1191519
title: Materials Data on Dy2TeO2 by Materials Project

description: Dy2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Dy–Te bond lengths are 3.45 Å. All Dy–O bond lengths are 2.25 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1191520
title: Materials Data on Pt3O4 by Materials Project

description: Pt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.00 Å. O2- is bonded in a trigonal planar geometry to three equivalent Pt+2.67+ atoms.
DOI: 10.17188/1191521
title: Materials Data on Mg(As2Rh3)2 by Materials Project

description: Mg(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing MgAs6Rh6 cuboctahedra. All Mg–Rh bond lengths are 3.06 Å. All Mg–As bond lengths are 3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Mg and four As atoms. There are two shorter (2.43 Å) and two longer (2.56 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are four shorter (2.55 Å) and one longer (2.57 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Mg and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.
DOI: 10.17188/1191522
title: Materials Data on Ca(As2Rh3)2 by Materials Project

description: Ca(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing CaAs6Rh6 cuboctahedra. All Ca–Rh bond lengths are 3.16 Å. All Ca–As bond lengths are 3.06 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four As atoms. There are two shorter (2.46 Å) and two longer (2.55 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.55 Å) and four longer (2.59 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.
DOI: 10.17188/1191523
title: Materials Data on Sr(As2Rh3)2 by Materials Project

description: Sr(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing SrAs6Rh6 cuboctahedra. All Sr–Rh bond lengths are 3.21 Å. All Sr–As bond lengths are 3.10 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sr and four As atoms. There are two shorter (2.49 Å) and two longer (2.56 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.55 Å) and four longer (2.60 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Sr and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.