cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274228
title: Materials Data on LuBi by Materials Project

description: BiLu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing LuBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Bi bond lengths are 3.12 Å. Bi is bonded to six equivalent Lu atoms to form a mixture of corner and edge-sharing BiLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274230
title: Materials Data on DyTlSe2 by Materials Project

description: DyTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent DySe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Dy–Se bond lengths are 2.89 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent DySe6 octahedra, edges with six equivalent DySe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.34 Å. Se2- is bonded to three equivalent Dy3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SeDy3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274231
title: Materials Data on Dy2Sn5 by Materials Project

description: Dy2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.17–3.43 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.20–3.56 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.
DOI: 10.17188/1274232
title: Materials Data on Pr2CBr by Materials Project

description: Pr2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted face, edge, and corner-sharing PrC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Pr–C bond lengths are 2.62 Å. All Pr–Br bond lengths are 3.25 Å. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Pr atoms.
DOI: 10.17188/1274233
title: Materials Data on Ti2Bi by Materials Project

description: Ti2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four equivalent Ti and five equivalent Bi atoms. All Ti–Ti bond lengths are 2.87 Å. There are one shorter (2.99 Å) and four longer (3.00 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded to eight Ti and four equivalent Bi atoms to form a mixture of distorted face and corner-sharing TiTi8Bi4 cuboctahedra. All Ti–Ti bond lengths are 3.00 Å. All Ti–Bi bond lengths are 3.00 Å. Bi is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1274234
title: Materials Data on Rb5Mo27Se31 by Materials Project

description: Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the second Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fourth Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.
DOI: 10.17188/1274235
title: Materials Data on NbCoSn by Materials Project

description: NbCoSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Sn atoms. All Nb–Co bond lengths are 2.69 Å. All Nb–Sn bond lengths are 2.69 Å. Co is bonded to four equivalent Nb atoms to form distorted CoNb4 tetrahedra that share corners with four equivalent SnNb4 tetrahedra, corners with twelve equivalent CoNb4 tetrahedra, and edges with six equivalent SnNb4 tetrahedra. Sn is bonded to four equivalent Nb atoms to form distorted SnNb4 tetrahedra that share corners with four equivalent CoNb4 tetrahedra, corners with twelve equivalent SnNb4 tetrahedra, and edges with six equivalent CoNb4 tetrahedra.
DOI: 10.17188/1274236
title: Materials Data on TaFe2 by Materials Project

description: TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.
DOI: 10.17188/1274237
title: Materials Data on CeP2 by Materials Project

description: CeP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Ce–P bond distances ranging from 2.87–3.07 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to five equivalent Ce4+ and one P2- atom to form a mixture of distorted edge and corner-sharing PCe5P pentagonal pyramids. The P–P bond length is 2.24 Å. In the second P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Ce4+ and two P2- atoms. The P–P bond length is 2.33 Å.
DOI: 10.17188/1274238
title: Materials Data on La3CuSiSe7 by Materials Project

description: La3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.33 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.
DOI: 10.17188/1274239
title: Materials Data on LaNi2B2C by Materials Project

description: LaNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All La–C bond lengths are 2.67 Å. Ni1+ is bonded to four equivalent B atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. All Ni–B bond lengths are 2.12 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent La2+ and two equivalent B atoms.
DOI: 10.17188/1274240
title: Materials Data on Bi by Materials Project

description: Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Bi is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are four shorter (3.31 Å) and two longer (3.34 Å) Bi–Bi bond lengths.
DOI: 10.17188/1274241
title: Materials Data on Yb14MnSb11 by Materials Project

description: Yb14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Yb+2.21+ sites. In the first Yb+2.21+ site, Yb+2.21+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with ten YbSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with six YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.35 Å. In the second Yb+2.21+ site, Yb+2.21+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, edges with four YbSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.73 Å. In the third Yb+2.21+ site, Yb+2.21+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.25 Å. In the fourth Yb+2.21+ site, Yb+2.21+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.16–3.74 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with twelve YbSb6 octahedra and edges with four equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. All Mn–Sb bond lengths are 2.71 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.21+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Yb+2.21+ and one Mn2+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.21+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.21+ atoms.
DOI: 10.17188/1274242
title: Materials Data on CeCoSb3 by Materials Project

description: CeCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.18–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.41 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of face, edge, and corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Co–Sb bond distances ranging from 2.58–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.15 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Co2+ atoms.
DOI: 10.17188/1274243
title: Materials Data on LaBC by Materials Project

description: LaBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of La–B bond distances ranging from 2.70–3.06 Å. There are a spread of La–C bond distances ranging from 2.68–3.17 Å. In the second La site, La is bonded in a 8-coordinate geometry to three B and five C atoms. There are a spread of La–B bond distances ranging from 2.86–3.03 Å. There are a spread of La–C bond distances ranging from 2.60–3.08 Å. In the third La site, La is bonded in a 5-coordinate geometry to five B and five C atoms. There are a spread of La–B bond distances ranging from 3.01–3.11 Å. There are a spread of La–C bond distances ranging from 2.60–2.98 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of La–B bond distances ranging from 2.80–2.92 Å. There are a spread of La–C bond distances ranging from 2.76–2.82 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of La–B bond distances ranging from 2.77–3.08 Å. There are a spread of La–C bond distances ranging from 2.70–3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five La and one C atom. The B–C bond length is 1.48 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. Both B–C bond lengths are 1.48 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to six La and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to four La and two C atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the third C site, C is bonded in a 6-coordinate geometry to five La and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five La and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms.
DOI: 10.17188/1274244
title: Materials Data on Yb(PRu)2 by Materials Project

description: Yb(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Yb–P bond lengths are 3.14 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.34 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.50 Å.
DOI: 10.17188/1274245
title: Materials Data on Nd3Se4 by Materials Project

description: Nd3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd+2.67+ is bonded to eight equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.18 Å) Nd–Se bond lengths. Se2- is bonded to six equivalent Nd+2.67+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1274246
title: Materials Data on ReNCl4 by Materials Project

description: ReNCl4 crystallizes in the tetragonal I4 space group. The structure is one-dimensional and consists of two ReNCl4 ribbons oriented in the (0, 0, 1) direction. Re7+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted corner-sharing ReN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.69 Å) and one longer (2.42 Å) Re–N bond lengths. All Re–Cl bond lengths are 2.31 Å. N3- is bonded in a distorted linear geometry to two equivalent Re7+ atoms. Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1274247
title: Materials Data on Ba2Zr6BCl17 by Materials Project

description: Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.15 Å) and four longer (3.60 Å) Ba–Cl bond lengths. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.34 Å. There are four shorter (2.59 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Zr+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.67+ atoms.
DOI: 10.17188/1274250
title: Materials Data on InBr2 by Materials Project

description: InBr2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.48–3.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms.
DOI: 10.17188/1274251
title: Materials Data on Ba(AsRh)2 by Materials Project

description: BaRh2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Ba–As bond lengths are 3.45 Å. Rh is bonded to four equivalent As atoms to form a mixture of edge and corner-sharing RhAs4 tetrahedra. All Rh–As bond lengths are 2.48 Å. As is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.
DOI: 10.17188/1274252
title: Materials Data on Zr5Si3 by Materials Project

description: Zr5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent ZrSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Zr–Si bond distances ranging from 2.74–3.00 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Si4- atoms to form distorted ZrSi6 octahedra that share corners with six equivalent ZrSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent ZrSi6 octahedra, faces with two equivalent ZrSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. All Zr–Si bond lengths are 2.84 Å. Si4- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.
DOI: 10.17188/1274253
title: Materials Data on Lu2(CN2)3 by Materials Project

description: Lu2(CN2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing LuN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.34 Å) Lu–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one C4+ atom.
DOI: 10.17188/1274262
title: Materials Data on GaSe by Materials Project

description: GaSe crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four GaSe sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ga2+ atoms.