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DOE OSTI2020

Materials Data on ErTiFe11C by Materials Project

ErTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.29 Å. Both Er–C bond lengths are 2.42 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTiFe11C by Materials Project

TbTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Tb–Ti bond length is 3.17 Å. There are a spread of Tb–Fe bond distances ranging from 3.07–3.30 Å. Both Tb–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four equivalent FeTb2TiFe9 cuboctahedra, faces with six equivalent FeTb2TiFe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with eight equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, and faces with eight equivalent FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP4O13 by Materials Project

LiFeP4O13 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiFeP4O13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Li sites. In the first Li site, Li is bonded in a water-like geometry to two O atoms. There is one shorter (1.86 Å) and one longer (1.95 Å) Li–O bond length. In the second Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the fourth Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.89–1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the thirty-first O site, O is bonded in a single-bond geometry to one P atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a single-bond geometry to one P atom. In the forty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the forty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one P atom. In the forty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the forty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fiftieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifty-first O site, O is bonded in a single-bond geometry to one P atom. In the fifty-second O site, O is bonded in a 3-coordinate geometry to two Li and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4C by Materials Project

Fe4C is Iron carbide structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one carbanide;iron molecule. Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. C is bonded in a tetrahedral geometry to four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.29 Å. Both Ho–C bond lengths are 2.49 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.19 Å. In the third Ho site, Ho is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.38 Å. Both Ho–C bond lengths are 2.46 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.32 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with ten FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with four FeHo3Fe9 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.53–2.70 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.71 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.56–2.76 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.76 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.69 Å. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Ho, seven Fe, and one C atom. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with nine FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, edges with eight FeHo2Fe10 cuboctahedra, and faces with six FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.47 Å. In the thirteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with eleven FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with five FeHo2Fe10 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fifteen FeHo2Fe10 cuboctahedra, edges with four FeHo2Fe10 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, and faces with eight FeHo3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF4)2 by Materials Project

Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent F atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Fe–O bond lengths are 1.97 Å. All Fe–F bond lengths are 1.98 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. All Fe–F bond lengths are 1.96 Å. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17N3 by Materials Project

Ce2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.34 Å) Ce–Fe bond lengths. All Ce–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17N3 by Materials Project

Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a trigonal planar geometry to three equivalent N atoms. All Dy–N bond lengths are 2.46 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. In the third Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.47 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.87 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.93 Å. N is bonded to two Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent NDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe17N3 by Materials Project

Nd2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.14 Å) and three longer (3.37 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.74 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.46 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent NNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2Fe22N by Materials Project

Y2Ti2Fe22N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Y–Ti bond length is 3.20 Å. There are a spread of Y–Fe bond distances ranging from 3.08–3.34 Å. Both Y–N bond lengths are 2.39 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Y–Ti bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 2.98–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ti, and eight Fe atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. The Fe–N bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–N bond length is 1.92 Å. In the eighth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY2TiFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the ninth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the tenth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the eleventh Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the twelfth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, one Ti, and eleven Fe atoms. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ti2Fe22H by Materials Project

Ce2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 3.05–3.29 Å. Both Ce–H bond lengths are 2.37 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 2.95–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–H bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with eight FeCe2TiFe9 cuboctahedra, edges with six FeCe2Fe10 cuboctahedra, and faces with eight FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the ninth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with five FeCe2Fe10 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the tenth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and faces with two equivalent HCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ce, one Ti, and eleven Fe atoms. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with eight FeCe2TiFe9 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, and faces with eight FeCe2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2Fe22H by Materials Project

Tb2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. Both Tb–H bond lengths are 2.38 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 2.97–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Ti, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–H bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2TiFe9 cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight FeTb2TiFe9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.62 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the tenth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the twelfth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and faces with two equivalent HTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Ti, and eleven Fe atoms. H is bonded to two equivalent Tb and four Fe atoms to form HTb2Fe4 octahedra that share corners with eight FeTb2TiFe9 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, and faces with eight FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTiFe11N by Materials Project

HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H3F2 by Materials Project

Fe2HF2H2 is Tenorite-like structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four Fe2HF2 clusters. In each Fe2HF2 cluster, Fe+2.50+ is bonded in a single-bond geometry to one F1- atom. The Fe–F bond length is 2.02 Å. H1- is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a linear geometry to one Fe+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4AgP(XeF3)2 by Materials Project

(Xe)2Fe4AgF4PF2 crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, eight xenon molecules, and four Fe4AgF4 clusters. In each Fe4AgF4 cluster, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 1.85 Å. Ag is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ag–F bond lengths are 2.40 Å. F is bonded in an L-shaped geometry to one Fe and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2V(Fe8N)2 by Materials Project

Sm2V(Fe8N)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a bent 120 degrees geometry to eight Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. Both Sm–N bond lengths are 2.49 Å. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to one V, eight Fe, and two equivalent N atoms. The Sm–V bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.10–3.39 Å. Both Sm–N bond lengths are 2.50 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.29–2.76 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one V, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one V, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with eight FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2VFe9 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2VFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one V, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.57 Å. The Fe–N bond length is 1.93 Å. In the fifth Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form FeSm3VFe8 cuboctahedra that share corners with eleven FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are two shorter (2.46 Å) and two longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm3VFe8 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are two shorter (2.47 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with eight FeSm2VFe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2VFe9 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.66 Å. In the ninth Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with fourteen FeSm2VFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2VFe9 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The Fe–Fe bond length is 2.70 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to one V and six Fe atoms. N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2VFe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2VFe9 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCl4 by Materials Project

FeCl4 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two FeCl4 ribbons oriented in the (1, 0, 0) direction. Fe is bonded to six Cl atoms to form edge-sharing FeCl6 octahedra. There are two shorter (2.17 Å) and four longer (2.31 Å) Fe–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Fe2H2O by Materials Project

Zr4Fe2H2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent H and two equivalent O atoms. Both Zr–H bond lengths are 2.01 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.72 Å. Fe is bonded in a distorted single-bond geometry to three equivalent Zr and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to three equivalent Zr and one Fe atom to form HZr3Fe tetrahedra that share corners with three equivalent HZr3Fe tetrahedra and edges with three equivalent OZr6 octahedra. O is bonded to six equivalent Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with six equivalent HZr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗